MiMeDB: Showing metabocard for Trehalose 6-phosphate (MMDBc0029564)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:28 UTC

Update Date

2022-08-31 13:43:51 UTC

Metabolite ID

MMDBc0029564

Metabolite Identification

Common Name

Trehalose 6-phosphate

Description

Trehalose-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

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


  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

$$$$

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

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

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

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

Synonyms

Value	Source
alpha,Alpha'-trehalose 6-phosphate	ChEBI
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)	ChEBI
a,Alpha'-trehalose 6-phosphate	Generator
a,Alpha'-trehalose 6-phosphoric acid	Generator
alpha,Alpha'-trehalose 6-phosphoric acid	Generator
Α,alpha'-trehalose 6-phosphate	Generator
Α,alpha'-trehalose 6-phosphoric acid	Generator
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 acid	Generator
Trehalose-6-phosphate	HMDB, MeSH

Molecular Formula

C₁₂H₂₃O₁₄P

Average Mass

422.2764

Monoisotopic Mass

422.082541956

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 Name

α,α'-trehalose 6-phosphate

CAS Registry Number

4484-88-2

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 Key

LABSPYBHMPDTEL-LIZSDCNHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trehalose phosphate (CHEBI:18283 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	40.6 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.21 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01dj-0953000000-810c820781c23288e479	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01dj-0953000000-810c820781c23288e479	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmm-8936500000-17d0f10b6e49a9f3beb2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3541019000-4babdd6642f68fe53628	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_17) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_26) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_27) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_28) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_32) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_1) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_7) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_26) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_27) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_28) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_29) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_31) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_32) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_12) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_46) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_17) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0000900000-6dde54156ac4b17c4db3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0000900000-bdea675d4ffc4fb1386c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-1020900000-22ce67be497ade27ed91	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004m-9130000000-29a3d6b109480b5fa838	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-e2a394714155764b8b6c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03k9-0901500000-7be01f5512eb80cbc27f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0900000000-a71a48d6d2284f9960ce	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0900000000-9330908b737811ce7bd5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01t9-1900000000-392ddfdf3f2c8240f176	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-003r-7900000000-6d514ff26629cdefdae4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-03di-0190600000-bd05da78e082c65e54e5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-0000900000-449cb186d77f7f014daf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004j-9730000000-85a364c1d6c768d02c7e	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0950200000-892f27ada42528b88923	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-1940000000-562cf60e2df9ae537d3a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2900000000-80b677accd914bdf5cdc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05di-9540400000-a224ab96a48be27b9eb9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9210000000-bc2b2577f83fa445d854	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0024eb099e0b2c51e332	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0213900000-268abce5cba3c568ba3a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-3911100000-b0044623ac8ee1a2e639	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac1-9210000000-bc7f668a8c8a78a304bc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-9000100000-2382baa80b831a63519c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9101100000-a0872c7f7029b78c8932	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-93fbe302caa1114863a7	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant		FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant		FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001124

DrugBank ID

DB02430

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6019

PubChem Compound

122336

PDB ID

Not Available

ChEBI ID

18283

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Trehalose 6-phosphate (MMDBc0029564)

MOL for #<Metabolite:0x00007fecb34770c8>

3D MOL for #<Metabolite:0x00007fecb34770c8>

3D SDF for #<Metabolite:0x00007fecb34770c8>

3D-SDF for #<Metabolite:0x00007fecb34770c8>

PDB for #<Metabolite:0x00007fecb34770c8>

3D PDB for #<Metabolite:0x00007fecb34770c8>

SMILES for #<Metabolite:0x00007fecb34770c8>

INCHI for #<Metabolite:0x00007fecb34770c8>

Structure for #<Metabolite:0x00007fecb34770c8>

3D Structure for #<Metabolite:0x00007fecb34770c8>