Showing metabocard for Lipoteichoic acid (MMDBc0057094)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-05 15:40:53 UTC
Update Date2022-10-05 15:40:53 UTC
Metabolite IDMMDBc0057094
Metabolite Identification
Common NameLipoteichoic acid
DescriptionLipoteichoic acid belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on lipoteichoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lipoteichoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lipoteichoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9abc51d200>


  Mrv1652309112115162D          

 54 55  0  0  0  0            999 V2000
    8.5682   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -10.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5866  -11.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1902  -12.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -14.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9829  -15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -16.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -16.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -15.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958  -15.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0105  -15.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -17.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792  -16.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -17.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -18.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774  -19.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -19.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884  -17.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -18.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -20.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -19.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -18.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663  -17.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -16.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589  -17.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -15.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -12.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -11.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -11.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -12.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -10.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645  -10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9abc51d200>

HMDB0254121
     RDKit          3D
Lipoteichoic acid
124125  0  0  0  0  0  0  0  0999 V2000
   -2.2055    4.4589   -4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    3.9976   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    2.5081   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.1158   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.6406   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    0.3142   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -1.1908   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.9406   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7556    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -3.1312    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.7915    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.2983    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.0063    4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.4428    4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.7726    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.9861    3.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.0802    2.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.7876    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.2747    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.7032    2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    3.9459    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    4.8505    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    4.2763    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    5.7380    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    6.4190    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    7.9008    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    8.5226   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    8.3738   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.7812    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.2559   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.3948   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.6206   -1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.9297   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2249   -4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9400   -1.1293   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.6886   -3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.9417   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -2.9525   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -3.3196   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -3.2239   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -3.0922    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.7344    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.2744    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -4.8344    2.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -5.3641    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -5.6321   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -4.8568   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -5.5111   -1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -6.2823   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -6.9068   -3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -6.4629   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.5694   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.9206    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    5.2571   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    3.5827   -4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    4.8077   -5.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    4.5026   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    4.3522   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.9263   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.2535   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    2.6048   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.4309   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    0.2121   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.1851   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    0.8231   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.5426    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -1.3552    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -1.4793   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.8150   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.2380    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -2.8204    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -4.2694    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -3.1711    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.3323    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -0.8862    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8077    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.3462    5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.1270    4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -2.5593    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.1706    5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.5093    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.2539    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.8967    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.6874    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    3.9276    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    5.9058    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    6.3014    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    5.9952    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    6.3358    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    8.0393    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    8.4329    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    9.6014   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    8.0404   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    7.3375   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    9.0025   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    8.8035    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.6519   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.2728    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.5990    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.1531   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8372   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.3082   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.2933   -5.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.1189   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.2454   -3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8555   -2.8486    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f9abc51d200>


  Mrv1652309112115162D          

 54 55  0  0  0  0            999 V2000
    8.5682   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -10.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995  -10.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -11.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -11.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9921  -13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -14.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884  -14.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -16.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -16.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -15.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958  -15.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050  -16.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105  -15.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -17.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792  -16.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -17.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -18.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774  -19.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -19.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884  -17.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -18.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -20.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -19.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -18.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663  -17.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -16.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589  -17.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -15.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1810  -11.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -11.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -12.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -10.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645  -10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057094

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(OC2OC(C)C(N)C(O)C2NC(C)=O)C1O)COC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)

> <INCHI_KEY>
PANDRCFROUDETH-UHFFFAOYSA-N

> <FORMULA>
C39H70N2O13

> <MOLECULAR_WEIGHT>
774.99

> <EXACT_MASS>
774.487790322

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.50612727663975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.305807160333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.521382244317536

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.981406628677197

> <JCHEM_PKA_STRONGEST_BASIC>
8.792464119308761

> <JCHEM_POLAR_SURFACE_AREA>
225.55999999999997

> <JCHEM_REFRACTIVITY>
198.84720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9abc51d200>

HMDB0254121
     RDKit          3D
Lipoteichoic acid
124125  0  0  0  0  0  0  0  0999 V2000
   -2.2055    4.4589   -4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    3.9976   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    2.5081   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.1158   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.6406   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    0.3142   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -1.1908   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.9406   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7556    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -3.1312    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.7915    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.2983    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.0063    4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.4428    4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.7726    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.9861    3.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.0802    2.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.7876    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.2747    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.7032    2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    3.9459    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    4.8505    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    4.2763    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    5.7380    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    6.4190    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    7.9008    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    8.5226   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    8.3738   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.7812    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.2559   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.3948   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.6206   -1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.9297   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2249   -4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.6347   -5.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -1.1293   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.6886   -3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.9417   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -2.9525   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -3.3196   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -3.2239   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -3.0922    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.7344    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.2744    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -4.8344    2.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -5.3641    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -5.6321   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -4.8568   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -5.5111   -1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -6.2823   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -6.9068   -3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -6.4629   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.5694   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.9206    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    5.2571   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    3.5827   -4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    4.8077   -5.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    4.5026   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    4.3522   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.9263   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.2535   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    2.6048   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.4309   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    0.2121   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.1851   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    0.8231   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.5426    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -1.3552    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -1.4793   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.8150   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.2380    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -2.8204    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -4.2694    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -3.1711    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.3323    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -0.8862    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8077    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.3462    5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.1270    4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -2.5593    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.1706    5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.5093    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.2539    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.8967    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.6874    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    3.9276    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    5.9058    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    6.3014    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    5.9952    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    6.3358    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    8.0393    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    8.4329    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    9.6014   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    8.0404   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    7.3375   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    9.0025   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    8.8035    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.6519   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.2728    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.5990    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.1531   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8372   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.3082   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.2933   -5.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.1189   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.2454   -3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.4208   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.8486    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -2.2212    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9287   -2.6959   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -3.4201    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -1.7251    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -4.0411    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -4.3283    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -5.2771    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -6.2385    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -6.5349   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -5.0511    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -5.4106   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -6.9365   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -7.9148   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -6.2557   -3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -3.3601   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.1665    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
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 14 15  1  0
 15 16  2  0
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 49119  1  0
 51120  1  0
 51121  1  0
 51122  1  0
 53123  1  0
 54124  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9abc51d200>

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.994  -5.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.624  -7.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.144  -7.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.775  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.295  -9.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.925 -11.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.445 -11.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.076 -13.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.596 -13.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.226 -15.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.966 -17.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.076 -18.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.706 -20.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.815 -21.295   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.295 -20.868   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.445 -22.790   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.555 -23.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.185 -25.353   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.295 -26.421   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.925 -27.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.035 -28.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.665 -30.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.185 -30.906   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.076 -29.838   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.445 -28.343   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.596 -30.265   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.486 -29.197   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.815 -32.401   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.775 -31.546   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.405 -33.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.514 -34.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.144 -35.604   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.665 -36.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.555 -34.963   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.925 -33.468   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.076 -35.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.295 -37.526   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      15.254 -36.672   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      15.994 -33.682   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.364 -32.187   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.254 -31.119   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.843 -31.760   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.514 -28.556   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.035 -23.431   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.405 -21.936   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.884 -21.509   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.994 -22.577   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.254 -20.014   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.734 -19.587   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.104 -18.092   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.583 -17.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.953 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.433 -15.743   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   33                                                            
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   22                                                            
CONECT   45   18   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END
Download

3D PDB for #<Metabolite:0x00007f9abc51d200>

COMPND    HMDB0254121
HETATM    1  C1  UNL     1      -2.206   4.459  -4.382  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.925   3.998  -3.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.105   2.508  -3.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.823   2.116  -1.828  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.028   0.641  -1.736  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.701   0.314  -0.415  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.942  -1.191  -0.314  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.684  -1.941  -0.451  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.125  -2.756   0.412  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.604  -3.131   1.730  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.761  -2.791   2.907  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.567  -1.298   3.105  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.797  -1.006   4.334  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.397  -1.443   4.454  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.572  -0.773   3.558  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.831  -0.986   3.708  1.00  0.00           O  
HETATM   17  O2  UNL     1       0.186   0.080   2.576  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.042   0.788   1.728  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.990   2.275   2.235  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.344   2.703   2.168  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.834   3.946   2.422  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.039   4.850   2.747  1.00  0.00           O  
HETATM   23  C19 UNL     1      -2.286   4.276   2.321  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.570   5.738   2.251  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.934   6.419   1.048  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.280   7.901   1.045  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.637   8.523  -0.166  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.124   8.374  -0.173  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.795   0.781   0.288  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.850  -0.256  -0.527  1.00  0.00           O  
HETATM   31  C26 UNL     1       0.170  -1.395  -0.453  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.404  -1.621  -1.791  1.00  0.00           O  
HETATM   33  C27 UNL     1       0.485  -0.930  -2.646  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.013  -1.225  -4.046  1.00  0.00           C  
HETATM   35  O7  UNL     1       0.762  -0.635  -5.033  1.00  0.00           O  
HETATM   36  C29 UNL     1       1.940  -1.129  -2.405  1.00  0.00           C  
HETATM   37  O8  UNL     1       2.566  -1.689  -3.565  1.00  0.00           O  
HETATM   38  C30 UNL     1       2.396  -1.942  -1.291  1.00  0.00           C  
HETATM   39  O9  UNL     1       3.345  -2.952  -1.584  1.00  0.00           O  
HETATM   40  C31 UNL     1       4.058  -3.320  -0.484  1.00  0.00           C  
HETATM   41  O10 UNL     1       5.446  -3.224  -0.757  1.00  0.00           O  
HETATM   42  C32 UNL     1       6.023  -3.092   0.523  1.00  0.00           C  
HETATM   43  C33 UNL     1       7.459  -2.734   0.520  1.00  0.00           C  
HETATM   44  C34 UNL     1       5.666  -4.274   1.397  1.00  0.00           C  
HETATM   45  N1  UNL     1       6.741  -4.834   2.134  1.00  0.00           N  
HETATM   46  C35 UNL     1       5.150  -5.364   0.433  1.00  0.00           C  
HETATM   47  O11 UNL     1       6.154  -5.632  -0.506  1.00  0.00           O  
HETATM   48  C36 UNL     1       3.889  -4.857  -0.236  1.00  0.00           C  
HETATM   49  N2  UNL     1       3.721  -5.511  -1.492  1.00  0.00           N  
HETATM   50  C37 UNL     1       2.614  -6.282  -1.909  1.00  0.00           C  
HETATM   51  C38 UNL     1       2.549  -6.907  -3.267  1.00  0.00           C  
HETATM   52  O12 UNL     1       1.643  -6.463  -1.146  1.00  0.00           O  
HETATM   53  C39 UNL     1       1.203  -2.569  -0.516  1.00  0.00           C  
HETATM   54  O13 UNL     1       1.527  -2.921   0.754  1.00  0.00           O  
HETATM   55  H1  UNL     1      -1.496   5.257  -4.102  1.00  0.00           H  
HETATM   56  H2  UNL     1      -1.580   3.583  -4.729  1.00  0.00           H  
HETATM   57  H3  UNL     1      -2.877   4.808  -5.193  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.936   4.503  -3.160  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.375   4.352  -2.260  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.207   1.926  -3.321  1.00  0.00           H  
HETATM   61  H7  UNL     1      -3.832   2.253  -3.936  1.00  0.00           H  
HETATM   62  H8  UNL     1      -4.834   2.605  -1.828  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.185   2.431  -0.982  1.00  0.00           H  
HETATM   64  H10 UNL     1      -4.559   0.212  -2.610  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.006   0.185  -1.664  1.00  0.00           H  
HETATM   66  H12 UNL     1      -5.651   0.823  -0.265  1.00  0.00           H  
HETATM   67  H13 UNL     1      -3.929   0.543   0.366  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.338  -1.355   0.699  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.686  -1.479  -1.051  1.00  0.00           H  
HETATM   70  H16 UNL     1      -3.127  -1.815  -1.412  1.00  0.00           H  
HETATM   71  H17 UNL     1      -2.170  -3.238   0.096  1.00  0.00           H  
HETATM   72  H18 UNL     1      -4.660  -2.820   1.928  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.679  -4.269   1.724  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.305  -3.171   3.813  1.00  0.00           H  
HETATM   75  H21 UNL     1      -1.821  -3.332   2.838  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.590  -0.886   3.249  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.166  -0.808   2.222  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.342  -1.346   5.253  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.795   0.127   4.457  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.277  -2.559   4.446  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.064  -1.171   5.506  1.00  0.00           H  
HETATM   82  H28 UNL     1       2.107   0.509   1.957  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.327   2.254   3.283  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.691   2.897   1.656  1.00  0.00           H  
HETATM   85  H31 UNL     1      -2.809   3.687   1.565  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.731   3.928   3.309  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.676   5.906   2.113  1.00  0.00           H  
HETATM   88  H34 UNL     1      -2.292   6.301   3.166  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.308   5.995   0.106  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.850   6.336   1.169  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.388   8.039   0.992  1.00  0.00           H  
HETATM   92  H38 UNL     1      -1.885   8.433   1.929  1.00  0.00           H  
HETATM   93  H39 UNL     1      -1.891   9.601  -0.281  1.00  0.00           H  
HETATM   94  H40 UNL     1      -1.998   8.040  -1.115  1.00  0.00           H  
HETATM   95  H41 UNL     1       0.200   7.337  -0.344  1.00  0.00           H  
HETATM   96  H42 UNL     1       0.271   9.003  -0.992  1.00  0.00           H  
HETATM   97  H43 UNL     1       0.294   8.803   0.774  1.00  0.00           H  
HETATM   98  H44 UNL     1       1.471   1.652  -0.116  1.00  0.00           H  
HETATM   99  H45 UNL     1      -0.258   1.273   0.163  1.00  0.00           H  
HETATM  100  H46 UNL     1      -0.542  -1.599   0.304  1.00  0.00           H  
HETATM  101  H47 UNL     1       0.195   0.153  -2.472  1.00  0.00           H  
HETATM  102  H48 UNL     1      -1.040  -0.837  -4.197  1.00  0.00           H  
HETATM  103  H49 UNL     1      -0.076  -2.308  -4.261  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.520   0.293  -5.254  1.00  0.00           H  
HETATM  105  H51 UNL     1       2.417  -0.119  -2.355  1.00  0.00           H  
HETATM  106  H52 UNL     1       3.436  -1.245  -3.749  1.00  0.00           H  
HETATM  107  H53 UNL     1       2.856  -1.421  -0.406  1.00  0.00           H  
HETATM  108  H54 UNL     1       3.855  -2.849   0.456  1.00  0.00           H  
HETATM  109  H55 UNL     1       5.432  -2.221   0.961  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.929  -2.696  -0.459  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.015  -3.420   1.202  1.00  0.00           H  
HETATM  112  H58 UNL     1       7.547  -1.725   1.028  1.00  0.00           H  
HETATM  113  H59 UNL     1       4.848  -4.041   2.107  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.001  -4.328   2.982  1.00  0.00           H  
HETATM  115  H61 UNL     1       7.500  -5.277   1.600  1.00  0.00           H  
HETATM  116  H62 UNL     1       4.897  -6.239   1.048  1.00  0.00           H  
HETATM  117  H63 UNL     1       6.014  -6.535  -0.877  1.00  0.00           H  
HETATM  118  H64 UNL     1       3.065  -5.051   0.460  1.00  0.00           H  
HETATM  119  H65 UNL     1       4.523  -5.411  -2.190  1.00  0.00           H  
HETATM  120  H66 UNL     1       1.487  -6.937  -3.649  1.00  0.00           H  
HETATM  121  H67 UNL     1       2.989  -7.915  -3.266  1.00  0.00           H  
HETATM  122  H68 UNL     1       3.162  -6.256  -3.941  1.00  0.00           H  
HETATM  123  H69 UNL     1       0.753  -3.360  -1.092  1.00  0.00           H  
HETATM  124  H70 UNL     1       1.740  -2.167   1.318  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9    9   70
CONECT    9   10   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   29   82
CONECT   19   20   83   84
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   95   96   97
CONECT   29   30   98   99
CONECT   30   31
CONECT   31   32   53  100
CONECT   32   33
CONECT   33   34   36  101
CONECT   34   35  102  103
CONECT   35  104
CONECT   36   37   38  105
CONECT   37  106
CONECT   38   39   53  107
CONECT   39   40
CONECT   40   41   48  108
CONECT   41   42
CONECT   42   43   44  109
CONECT   43  110  111  112
CONECT   44   45   46  113
CONECT   45  114  115
CONECT   46   47   48  116
CONECT   47  117
CONECT   48   49  118
CONECT   49   50  119
CONECT   50   51   52   52
CONECT   51  120  121  122
CONECT   53   54  123
CONECT   54  124
END
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SMILES for #<Metabolite:0x00007f9abc51d200>

CCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(OC2OC(C)C(N)C(O)C2NC(C)=O)C1O)COC(=O)CCCCCC
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INCHI for #<Metabolite:0x00007f9abc51d200>

InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)
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Synonyms
ValueSource
LipoteichoateGenerator
N-[5-Amino-2-({2-[3-(heptanoyloxy)-2-(pentadec-7-enoyloxy)propoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-6-methyloxan-3-yl]ethanimidateHMDB
LTA-2HMDB
Teichoic acid IHMDB
LTA-1HMDB
Molecular FormulaC39H70N2O13
Average Mass774.99
Monoisotopic Mass774.487790322
IUPAC Name1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate
Traditional Name1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(OC2OC(C)C(N)C(O)C2NC(C)=O)C1O)COC(=O)CCCCCC
InChI Identifier
InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)
InChI KeyPANDRCFROUDETH-UHFFFAOYSA-N