Showing metabocard for Alpha-galactosylceramide (MMDBc0024719)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:31:04 UTC
Update Date2022-08-31 06:49:57 UTC
Metabolite IDMMDBc0024719
Metabolite Identification
Common NameAlpha-galactosylceramide
Description(3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on (3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9200e5f580>


  Mrv1652305152116312D          

 58 58  0  0  1  0            999 V2000
   11.9100    6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3653    5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9901    3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4453    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    3.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    5.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    3.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5035    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    5.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8399    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    4.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    6.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    4.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0751    4.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8378    4.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3607    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.8467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7771    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    2.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5786    4.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    0.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    5.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    5.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    3.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    5.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 23  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 27  1  0  0  0  0
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 33 41  1  6  0  0  0
 41 36  2  0  0  0  0
 42 28  1  0  0  0  0
 32 43  1  6  0  0  0
 34 44  1  1  0  0  0
 36 45  1  4  0  0  0
 37 46  1  1  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 29  1  0  0  0  0
 40 49  1  1  0  0  0
 50 35  1  0  0  0  0
 50 40  1  0  0  0  0
 32 51  1  6  0  0  0
 33 52  1  6  0  0  0
 34 53  1  6  0  0  0
 54 35  1  0  0  0  0
 37 55  1  6  0  0  0
 56 38  1  0  0  0  0
 57 39  1  0  0  0  0
 40 58  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9200e5f580>

Download
3D SDF for #<Metabolite:0x00007f9200e5f580>

  Mrv1652305152116312D          

 58 58  0  0  1  0            999 V2000
   11.9100    6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3653    5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9901    3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4453    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    3.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    5.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    3.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5035    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    5.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8399    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    4.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    6.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    4.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0751    4.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8378    4.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3607    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.8467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7771    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    2.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5786    4.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    0.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    5.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    5.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    3.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    5.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 23  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 27  1  0  0  0  0
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 33 41  1  6  0  0  0
 41 36  2  0  0  0  0
 42 28  1  0  0  0  0
 32 43  1  6  0  0  0
 34 44  1  1  0  0  0
 36 45  1  4  0  0  0
 37 46  1  1  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 29  1  0  0  0  0
 40 49  1  1  0  0  0
 50 35  1  0  0  0  0
 50 40  1  0  0  0  0
 32 51  1  6  0  0  0
 33 52  1  6  0  0  0
 34 53  1  6  0  0  0
 54 35  1  0  0  0  0
 37 55  1  6  0  0  0
 56 38  1  0  0  0  0
 57 39  1  0  0  0  0
 40 58  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024719

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCC(C)C)CC(O)=N[C@@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(O)C1([H])O)[C@]([H])(O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H79NO9/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(43)27-36(45)41-33(29-49-40-39(48)38(47)37(46)35(28-42)50-40)34(44)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-35,37-40,42-44,46-48H,5-29H2,1-4H3,(H,41,45)/t32-,33+,34-,35?,37+,38?,39?,40-/m1/s1

> <INCHI_KEY>
TVSWUEMHNUKUAZ-FQMLERHQSA-N

> <FORMULA>
C40H79NO9

> <MOLECULAR_WEIGHT>
718.07

> <EXACT_MASS>
717.575483128

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.07755022622689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidic acid

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
8.574227617333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.208506367838444

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.357274302402388

> <JCHEM_PKA_STRONGEST_BASIC>
2.7098677499174557

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
199.15880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9200e5f580>
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PDB for #<Metabolite:0x00007f9200e5f580>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      22.232  12.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.215   9.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.648   5.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.631   8.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.080  10.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.496   7.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.300  10.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.716   6.865   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.656  10.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.072   7.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.724  10.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.140   7.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.436   9.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.852   8.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.944  11.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.360   6.512   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.012  10.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.428   7.569   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.368  10.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.784   7.099   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.792   9.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.208   8.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.588  11.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.368   9.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.784   7.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.724   9.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.547   1.228   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.063   6.747   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.012  11.092   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.428   6.747   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.148   8.978   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.140   8.274   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.564   8.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.673   2.168   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.504   8.626   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.097   1.580   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.317   2.520   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.114   4.046   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.690   4.633   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.080   9.213   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      -1.971   1.815   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.351   7.452   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.767  10.387   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.707   7.099   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.300   0.054   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.741   1.933   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.334   4.986   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.487   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.470   3.694   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       4.944  10.505   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.360   7.334   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.988   9.448   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.877   0.641   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.521   0.993   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.894   3.107   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.538   3.459   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.911   5.573   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   30                                                       
CONECT   24   20   31                                                       
CONECT   25   21   32                                                       
CONECT   26   22   34                                                       
CONECT   27   32   36                                                       
CONECT   28   35   42                                                       
CONECT   29   33   49                                                       
CONECT   30    1    2   23                                                  
CONECT   31    3    4   24                                                  
CONECT   32   25   27   43   51                                             
CONECT   33   29   34   41   52                                             
CONECT   34   26   33   44   53                                             
CONECT   35   28   37   50   54                                             
CONECT   36   27   41   45                                                  
CONECT   37   35   38   46   55                                             
CONECT   38   37   39   47   56                                             
CONECT   39   38   40   48   57                                             
CONECT   40   39   49   50   58                                             
CONECT   41   33   36                                                       
CONECT   42   28                                                            
CONECT   43   32                                                            
CONECT   44   34                                                            
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   39                                                            
CONECT   49   29   40                                                       
CONECT   50   35   40                                                       
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

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3D PDB for #<Metabolite:0x00007f9200e5f580>
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SMILES for #<Metabolite:0x00007f9200e5f580>
[H][C@@](O)(CCCCCCCCCCCC(C)C)CC(O)=N[C@@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(O)C1([H])O)[C@]([H])(O)CCCCCCCCCCCC(C)C
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INCHI for #<Metabolite:0x00007f9200e5f580>
InChI=1S/C40H79NO9/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(43)27-36(45)41-33(29-49-40-39(48)38(47)37(46)35(28-42)50-40)34(44)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-35,37-40,42-44,46-48H,5-29H2,1-4H3,(H,41,45)/t32-,33+,34-,35?,37+,38?,39?,40-/m1/s1
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Synonyms
ValueSource
(3R)-3-Hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidateGenerator
Molecular FormulaC40H79NO9
Average Mass718.07
Monoisotopic Mass717.575483128
IUPAC Name(3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidic acid
Traditional Name(3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-15-methyl-1-{[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadecan-2-yl]-15-methylhexadecanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCCC(C)C)CC(O)=N[C@@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(O)C1([H])O)[C@]([H])(O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C40H79NO9/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(43)27-36(45)41-33(29-49-40-39(48)38(47)37(46)35(28-42)50-40)34(44)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-35,37-40,42-44,46-48H,5-29H2,1-4H3,(H,41,45)/t32-,33+,34-,35?,37+,38?,39?,40-/m1/s1
InChI KeyTVSWUEMHNUKUAZ-FQMLERHQSA-N