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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:54:30 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062632

Secondary Accession Numbers

HMDB62632

Metabolite Identification

Common Name

1-O-all-trans-retinoyl-beta-glucuronic Acid

Description

1-O-all-trans-retinoyl-beta-glucuronic Acid is classified as a member of the Diterpene glycosides. Diterpene glycosides are diterpenoids in which an isoprene unit is glycosylated. 1-O-all-trans-retinoyl-beta-glucuronic Acid is considered to be practically insoluble (in water) and acidic. 1-O-all-trans-retinoyl-beta-glucuronic Acid is an isoprenoid lipid molecule

Structure

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

  Mrv1652303231705542D          

 45 46  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
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  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

HMDB0062632
     RDKit          3D
1-O-all-trans-retinoyl-beta-glucuronic Acid
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.7901   -1.8264    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -0.9854    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5830   -0.2266   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -1.0698    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.3613   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4885    1.3650   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6512    1.8775   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4193   -0.8503   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
M  END

  Mrv1652303231705542D          

 45 46  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062632

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])C(=O)O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20?,21-,22?,23?,25+/m0/s1

> <INCHI_KEY>
MTGFYEHKPMOVNE-PQHKWSGMSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81586634330762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.2999074889999997

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212250468844253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389209916695899

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
130.0894

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062632
     RDKit          3D
1-O-all-trans-retinoyl-beta-glucuronic Acid
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.7901   -1.8264    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -0.9854    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.3509   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -0.5235    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    0.0174   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.2266   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -1.0698    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.3613   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    0.1467   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.7426   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    0.5952   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.2387    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    1.2150   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    1.1413   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    1.8028   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.3911   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.3652    0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7702    0.8849    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    1.2050    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4977    1.4174    2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5921    1.2921    3.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7755    1.7417    3.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792    0.1607    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3771    0.6498   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -1.1627    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -1.8078    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690   -1.0467   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809   -1.3471   -1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    0.5167   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    1.9165   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    0.0129   -2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    0.5810   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766   -0.7291   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529   -0.8990    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -2.6446    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -1.1910    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -2.3080    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -1.1610    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.6568   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.4037    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4771    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.8544    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.9972   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.4950    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.3650   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.4088    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.0449    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.6862    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    1.8293   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792    1.0015   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2772    2.1623    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1016    2.6830    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8894    0.0234    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2208    0.1488   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9347   -1.8088   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8479   -1.3727    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -1.7259    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -2.3166   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.5578   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.8775   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    2.3132   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -0.3520   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -0.8503   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.8231   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    0.7747   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    1.3817   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588   -1.5872   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9135   -0.7169   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2556   -0.0920    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -1.8598    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 27 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 17 50  1  6
 19 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       2.667  -7.700   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -1.334  -6.930   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -2.667  -9.240   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.334 -17.710   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.000  -3.080   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.206  -0.054   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.483  -1.306   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    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    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   26                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   12   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   37   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

COMPND    HMDB0062632
HETATM    1  C1  UNL     1       6.790  -1.826   1.625  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.306  -0.985   0.484  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.385  -0.351  -0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.963  -0.523   0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.961   0.017  -0.490  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.583  -0.227  -0.038  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.196  -1.070   1.103  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.578   0.361  -0.703  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.176   0.147  -0.287  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.773   0.743  -0.963  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.167   0.595  -0.635  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.619  -0.239   0.489  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.104   1.215  -1.343  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.531   1.141  -1.106  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.307   1.803  -1.883  1.00  0.00           O  
HETATM   16  O2  UNL     1      -5.059   0.391  -0.086  1.00  0.00           O  
HETATM   17  C15 UNL     1      -6.465   0.365   0.088  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.770   0.885   1.323  1.00  0.00           O  
HETATM   19  C16 UNL     1      -8.125   1.205   1.443  1.00  0.00           C  
HETATM   20  C17 UNL     1      -8.498   1.417   2.862  1.00  0.00           C  
HETATM   21  O4  UNL     1      -7.592   1.292   3.729  1.00  0.00           O  
HETATM   22  O5  UNL     1      -9.776   1.742   3.266  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.979   0.161   0.754  1.00  0.00           C  
HETATM   24  O6  UNL     1      -9.377   0.650  -0.480  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.295  -1.163   0.670  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.210  -1.808   1.901  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.969  -1.047  -0.014  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.081  -1.347  -1.396  1.00  0.00           O  
HETATM   29  C21 UNL     1       6.704   0.517  -1.397  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.186   1.916  -1.099  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.067   0.013  -2.689  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.211   0.581  -1.629  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.877  -0.729  -1.302  1.00  0.00           C  
HETATM   34  C26 UNL     1       8.753  -0.899   0.220  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.130  -2.645   1.242  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.286  -1.191   2.364  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.653  -2.308   2.106  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.758  -1.161   0.961  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.098   0.657  -1.338  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.582  -0.404   1.788  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.009  -1.477   1.708  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.480  -1.854   0.767  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.810   0.997  -1.553  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.001  -0.495   0.557  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.488   1.365  -1.796  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.186   0.409   1.202  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.296  -1.045   0.088  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.801  -0.686   1.060  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.711   1.829  -2.175  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.979   1.002  -0.682  1.00  0.00           H  
HETATM   51  H17 UNL     1      -8.277   2.162   0.912  1.00  0.00           H  
HETATM   52  H18 UNL     1     -10.102   2.683   3.062  1.00  0.00           H  
HETATM   53  H19 UNL     1      -9.889   0.023   1.389  1.00  0.00           H  
HETATM   54  H20 UNL     1     -10.221   0.149  -0.712  1.00  0.00           H  
HETATM   55  H21 UNL     1      -8.935  -1.809  -0.003  1.00  0.00           H  
HETATM   56  H22 UNL     1      -8.848  -1.373   2.525  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.205  -1.726   0.449  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.901  -2.317  -1.481  1.00  0.00           H  
HETATM   59  H25 UNL     1       7.112   2.558  -0.933  1.00  0.00           H  
HETATM   60  H26 UNL     1       5.651   1.878  -0.134  1.00  0.00           H  
HETATM   61  H27 UNL     1       5.605   2.313  -1.948  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.896  -0.352  -3.366  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.419  -0.850  -2.505  1.00  0.00           H  
HETATM   64  H30 UNL     1       5.501   0.823  -3.173  1.00  0.00           H  
HETATM   65  H31 UNL     1       8.407   0.775  -2.717  1.00  0.00           H  
HETATM   66  H32 UNL     1       8.635   1.382  -1.010  1.00  0.00           H  
HETATM   67  H33 UNL     1       8.359  -1.587  -1.760  1.00  0.00           H  
HETATM   68  H34 UNL     1       9.914  -0.717  -1.633  1.00  0.00           H  
HETATM   69  H35 UNL     1       9.256  -0.092   0.764  1.00  0.00           H  
HETATM   70  H36 UNL     1       9.241  -1.860   0.468  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   29
CONECT    4    5    5   38
CONECT    5    6   39
CONECT    6    7    8    8
CONECT    7   40   41   42
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   13   13
CONECT   12   46   47   48
CONECT   13   14   49
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   27   50
CONECT   18   19
CONECT   19   20   23   51
CONECT   20   21   21   22
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   57
CONECT   28   58
CONECT   29   30   31   32
CONECT   30   59   60   61
CONECT   31   62   63   64
CONECT   32   33   65   66
CONECT   33   34   67   68
CONECT   34   69   70
END

HMDB0062632
     RDKit          3D
1-O-all-trans-retinoyl-beta-glucuronic Acid
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.7901   -1.8264    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -0.9854    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.3509   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -0.5235    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    0.0174   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.2266   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -1.0698    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.3613   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    0.1467   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.7426   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    0.5952   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.2387    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    1.2150   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    1.1413   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    1.8028   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.3911   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    0.3652    0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7702    0.8849    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    1.2050    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4977    1.4174    2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5921    1.2921    3.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7755    1.7417    3.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792    0.1607    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3771    0.6498   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -1.1627    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -1.8078    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690   -1.0467   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809   -1.3471   -1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    0.5167   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    1.9165   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    0.0129   -2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    0.5810   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766   -0.7291   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529   -0.8990    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -2.6446    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -1.1910    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -2.3080    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -1.1610    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.6568   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.4037    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4771    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.8544    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.9972   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.4950    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.3650   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.4088    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.0449    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.6862    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    1.8293   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792    1.0015   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2772    2.1623    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1016    2.6830    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8894    0.0234    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2208    0.1488   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9347   -1.8088   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8479   -1.3727    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -1.7259    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -2.3166   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.5578   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.8775   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    2.3132   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -0.3520   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -0.8503   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.8231   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    0.7747   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    1.3817   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588   -1.5872   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9135   -0.7169   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2556   -0.0920    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -1.8598    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 27 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 17 50  1  6
 19 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-all-trans-Retinoyl-b-glucuronate	Generator
1-O-all-trans-Retinoyl-b-glucuronic acid	Generator
1-O-all-trans-Retinoyl-beta-glucuronate	Generator
1-O-all-trans-Retinoyl-β-glucuronate	Generator
1-O-all-trans-Retinoyl-β-glucuronic acid	Generator

Chemical Formula

C₂₆H₃₆O₈

Average Molecular Weight

476.566

Monoisotopic Molecular Weight

476.241018119

IUPAC Name

(3S,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(3S,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\C)=C(/[H])C(=O)O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20?,21-,22?,23?,25+/m0/s1

InChI Key

MTGFYEHKPMOVNE-PQHKWSGMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Retinoid ester
Diterpenoid
Retinoid skeleton
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Monosaccharide
Oxane
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Retinoids (LMPR01090051 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062632)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.046 g/l	ALOGPS
LogP	3.57	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.57	ALOGPS
logP	3.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.09 m³·mol⁻¹	ChemAxon
Polarizability	52.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.703	30932474
DeepCCS	[M-H]-	215.808	30932474
DeepCCS	[M-2H]-	249.677	30932474
DeepCCS	[M+Na]+	223.698	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	222.5	32859911
AllCCS	[M+Na]+	223.0	32859911
AllCCS	[M-H]-	214.5	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	219.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-all-trans-retinoyl-beta-glucuronic Acid	[H]/C(=C(/[H])\C(\C)=C(/[H])C(=O)O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C	5089.7	Standard polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid	[H]/C(=C(/[H])\C(\C)=C(/[H])C(=O)O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C	3156.2	Standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid	[H]/C(=C(/[H])\C(\C)=C(/[H])C(=O)O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C	3416.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)C2O)C(C)(C)CCC1	3762.3	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)C2O)C(C)(C)CCC1	3794.1	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	3788.2	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	3802.8	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C2O)C(C)(C)CCC1	3757.3	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	3749.5	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	3753.9	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	3764.3	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TMS,isomer #5	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	3772.7	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TMS,isomer #6	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	3775.2	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)CCC1	3739.1	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)CCC1	3746.9	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	3742.0	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	3765.1	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,4TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)CCC1	3724.7	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C2O)C(C)(C)CCC1	3977.3	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)CCC1	3993.0	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TBDMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	4012.5	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,1TBDMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4031.9	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)CCC1	4171.3	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	4179.4	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TBDMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4184.8	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TBDMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	4185.0	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TBDMS,isomer #5	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4193.9	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,2TBDMS,isomer #6	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4207.1	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)CCC1	4342.0	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4367.5	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TBDMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4375.6	Semi standard non polar	33892256
1-O-all-trans-retinoyl-beta-glucuronic Acid,3TBDMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4384.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9232400000-cddfe3500d5b4c529c55	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4172029000-4c12a85f1265a1504df5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 10V, Positive-QTOF	splash10-0pe9-0794500000-f6e16a854f73ef0ac3e6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 20V, Positive-QTOF	splash10-0kau-0961000000-27e05aeafb96807309fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 40V, Positive-QTOF	splash10-002r-2910000000-520a64b220930bb837a3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 10V, Negative-QTOF	splash10-001i-0190300000-ce011d8b847bf9dd3dad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 20V, Negative-QTOF	splash10-000t-3690200000-79387b4b75aeca17377b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 40V, Negative-QTOF	splash10-0535-8590000000-54774291d144699385a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 10V, Negative-QTOF	splash10-004i-0850900000-71412a73d4ec28420fef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 20V, Negative-QTOF	splash10-0k92-1590100000-48026a1c771a5f029485	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 40V, Negative-QTOF	splash10-0zfr-2391100000-b55751bf8211623a1842	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 10V, Positive-QTOF	splash10-0kbr-0746900000-209c669ec4a65c744842	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 20V, Positive-QTOF	splash10-0bt9-0920000000-aacc3b82dc341f968015	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-all-trans-retinoyl-beta-glucuronic Acid 40V, Positive-QTOF	splash10-0540-0900000000-1e7794891dec2585a5f5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56940677

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-O-all-trans-retinoyl-beta-glucuronic Acid (HMDB0062632)

MOL for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

3D MOL for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

3D SDF for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

3D-SDF for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

PDB for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

3D PDB for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

SMILES for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

INCHI for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

Structure for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

3D Structure for HMDB0062632 (1-O-all-trans-retinoyl-beta-glucuronic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra