Showing metabocard for Trehalose 6-phosphate (MMDBc0029564)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:28 UTC
Update Date2022-08-31 13:43:51 UTC
Metabolite IDMMDBc0029564
Metabolite Identification
Common NameTrehalose 6-phosphate
DescriptionTrehalose-6-phopshate is a phosphorylated form of trehalose. Trehalose is a disaccharide that acts as an osmoprotectant as well as a carbon source in Escherichia coli. At high osmolarity the cells synthesize large amounts of trehalose internally as an osmoprotectant. However, they can also degrade trehalose as the sole source of carbon under both high- and low-osmolarity growth conditions. The modes of trehalose utilization are different under the two conditions. At low osmolarity, trehalose is transported via a trehalose-specific enzyme of the phosphotransferase system, encoded by treB. The trehalose-6-phosphate formed by this enzyme is hydrolyzed to glucose and glucose 6-phosphate by trehalose-6-phosphate hydrolase, encoded by treC.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9b79980>


  Mrv1652309042000182D          

 27 28  0  0  1  0            999 V2000
    0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.9689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9b79980>

HMDB0001124
     RDKit          3D
Trehalose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9121    0.6517   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    1.8099   -1.1004 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6705    2.4277   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.0041   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2665   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.8304   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3641   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3905   -0.0860   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.8958   -0.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1482   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1695   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4221   -0.7991    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -0.5586    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5944   -1.5974    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -1.7039    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.4007   -0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4011   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.9494   -1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    1.0896   -2.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.1451   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723    2.0500    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9831    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -2.7225    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.2047    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1129   -2.0605    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.5364    0.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6491    0.0910    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    3.4255   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.7486   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.7367   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.0179   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.3036   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.4553   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.8495   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.4136    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2491    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5780    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.9512    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.2215   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.9474   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    1.7098   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    2.0575   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5219   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.9431   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.5598   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.5905    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4206    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.7356    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.3679    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.3637    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  6
 11 34  1  6
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c9b79980>


  Mrv1652309042000182D          

 27 28  0  0  1  0            999 V2000
    0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.9689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029564

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
LABSPYBHMPDTEL-LIZSDCNHSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55248902220106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895000001

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c9b79980>

HMDB0001124
     RDKit          3D
Trehalose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9121    0.6517   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    1.8099   -1.1004 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6705    2.4277   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.0041   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2665   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.8304   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3641   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3905   -0.0860   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.8958   -0.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1482   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1695   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4221   -0.7991    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -0.5586    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5944   -1.5974    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -1.7039    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.4007   -0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4011   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.9494   -1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    1.0896   -2.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.1451   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723    2.0500    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9831    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -2.7225    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.2047    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1129   -2.0605    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.5364    0.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6491    0.0910    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    3.4255   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.7486   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.7367   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.0179   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.3036   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.4553   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.8495   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.4136    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2491    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5780    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.9512    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.2215   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.9474   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    1.7098   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    2.0575   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5219   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.9431   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.5598   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.5905    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4206    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.7356    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.3679    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.3637    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  6
 11 34  1  6
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END
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PDB for #<Metabolite:0x00005645c9b79980>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       1.334   1.038   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.808   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.808   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   3.348   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001   1.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   1.808   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.502   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -1.272   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -1.272   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -0.502   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -2.812   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -3.582   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   1.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.502   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -1.272   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -1.272   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -2.812   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -0.502   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335  -1.272   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   1.038   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   1.808   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335   1.808   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.324   1.015   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -8.004   1.809   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.799   3.131   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668   1.038   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.258   3.158   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1   13                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   13   20                                                       
CONECT   22   20   26                                                       
CONECT   23   24                                                            
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   22                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END
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3D PDB for #<Metabolite:0x00005645c9b79980>

COMPND    HMDB0001124
HETATM    1  O1  UNL     1       6.912   0.652  -1.244  1.00  0.00           O  
HETATM    2  P1  UNL     1       5.960   1.810  -1.100  1.00  0.00           P  
HETATM    3  O2  UNL     1       5.671   2.428  -2.651  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.673   3.004  -0.132  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.561   1.266  -0.355  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.611   0.830  -1.307  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.394   0.364  -0.524  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.391  -0.086  -1.293  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.442  -0.896  -0.785  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.425  -0.148  -0.026  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.733  -0.170  -0.347  1.00  0.00           C  
HETATM   12  O7  UNL     1      -2.422  -0.799   0.685  1.00  0.00           O  
HETATM   13  C5  UNL     1      -3.781  -0.559   0.662  1.00  0.00           C  
HETATM   14  C6  UNL     1      -4.594  -1.597   1.359  1.00  0.00           C  
HETATM   15  O8  UNL     1      -4.248  -1.704   2.704  1.00  0.00           O  
HETATM   16  C7  UNL     1      -4.288  -0.401  -0.758  1.00  0.00           C  
HETATM   17  O9  UNL     1      -5.679  -0.401  -0.741  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.755   0.949  -1.212  1.00  0.00           C  
HETATM   19  O10 UNL     1      -3.882   1.090  -2.588  1.00  0.00           O  
HETATM   20  C9  UNL     1      -2.337   1.145  -0.739  1.00  0.00           C  
HETATM   21  O11 UNL     1      -2.372   2.050   0.314  1.00  0.00           O  
HETATM   22  C10 UNL     1       0.976  -1.983   0.149  1.00  0.00           C  
HETATM   23  O12 UNL     1      -0.088  -2.723   0.626  1.00  0.00           O  
HETATM   24  C11 UNL     1       1.658  -1.205   1.284  1.00  0.00           C  
HETATM   25  O13 UNL     1       2.113  -2.060   2.266  1.00  0.00           O  
HETATM   26  C12 UNL     1       2.831  -0.536   0.602  1.00  0.00           C  
HETATM   27  O14 UNL     1       3.649   0.091   1.511  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.557   3.426  -2.613  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.010   3.749  -0.086  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.387   1.737  -1.918  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.053   0.018  -1.906  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.022   1.304  -0.013  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.045  -1.455  -1.609  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.853  -0.849  -1.243  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.958   0.414   1.168  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.657  -1.249   1.345  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.596  -2.578   0.847  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.637  -0.951   2.907  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.966  -1.221  -1.414  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.062  -0.947  -1.499  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.453   1.710  -0.762  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.998   2.058  -2.838  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.771   1.522  -1.615  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.551   2.943  -0.042  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.713  -2.560  -0.421  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.210  -3.591   0.146  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.989  -0.421   1.666  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.842  -1.736   3.159  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.427  -1.368   0.137  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.521  -0.364   1.655  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   28
CONECT    4   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   26   32
CONECT    8    9
CONECT    9   10   22   33
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13
CONECT   13   14   16   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END
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SMILES for #<Metabolite:0x00005645c9b79980>

OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00005645c9b79980>

InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
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Synonyms
ValueSource
alpha,Alpha'-trehalose 6-phosphateChEBI
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)ChEBI
a,Alpha'-trehalose 6-phosphateGenerator
a,Alpha'-trehalose 6-phosphoric acidGenerator
alpha,Alpha'-trehalose 6-phosphoric acidGenerator
Α,alpha'-trehalose 6-phosphateGenerator
Α,alpha'-trehalose 6-phosphoric acidGenerator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphate)Generator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphoric acid)Generator
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphoric acid)Generator
Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphate)Generator
Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphoric acid)Generator
Trehalose 6-phosphoric acidGenerator
Trehalose-6-phosphateHMDB, MeSH
Molecular FormulaC12H23O14P
Average Mass422.2764
Monoisotopic Mass422.082541956
IUPAC Name{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
Traditional Nameα,α'-trehalose 6-phosphate
CAS Registry Number4484-88-2
SMILES
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChI KeyLABSPYBHMPDTEL-LIZSDCNHSA-N