Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:51:11 UTC

Update Date

2021-09-26 22:50:44 UTC

HMDB ID

HMDB0243600

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid

Description

6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Based on a literature review very few articles have been published on 6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3alpha,5beta,7alpha)-23-carboxy-7-hydroxy-24-norcholan-3-yl-beta-d-glucopyranosiduronic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102122512D          

 40 44  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 27 37  1  0  0  0  0
 20 38  1  0  0  0  0
 17 39  1  0  0  0  0
 12 40  1  0  0  0  0
M  END

HMDB0243600
     RDKit          3D
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyra...
 88 92  0  0  0  0  0  0  0  0999 V2000
    6.0274   -0.4864    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    0.2697    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.4323    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    1.1819    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    1.2470   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000    0.2686   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    2.3876   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.2594   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -1.6310   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.3657   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.1779   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.3977   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -2.4179   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.7358   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.3719   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.0360   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.2244   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.1218   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    0.0734   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211    0.3742    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.4434   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659    1.8162    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692    2.5029    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4665    2.6816   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5465    2.9530    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156    0.8223    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    1.3111    3.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387   -0.5054    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -1.5538    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.7985    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -2.0204    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.1779   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.2156   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.1767   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.6008   -2.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.0827   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.9502   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.0898   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.2419    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.6055    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.8247    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    0.0895    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -1.4396    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.3405    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.5926   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.8931   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838    0.6333    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501    2.2035    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232    2.4592   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.4332   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.6160   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -2.1757   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -3.0107   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.8546    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.7214   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.8674   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.3442    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.3486    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -3.0403   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -2.8083    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4635    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.6959   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.8885    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.4177    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    0.6076    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    2.6566    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722    2.9459    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    0.6232    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    0.7161    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484   -0.5277    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820   -1.7763    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519   -0.7829   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -2.2093    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.1394   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    2.1650   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    1.9120   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    1.5032   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.4942   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.0267   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.6513   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.3659   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.8380    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    1.9413   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.7502    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    1.6015   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -1.6297    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.0512    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.3444    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39  8  1  0
 39 11  1  0
 36 12  1  0
 34 16  1  0
 30 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 20 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END


  Mrv1652309102122512D          

 40 44  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 27 37  1  0  0  0  0
 20 38  1  0  0  0  0
 17 39  1  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243600

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)

> <INCHI_KEY>
GDNGOAUIUTXUES-UHFFFAOYSA-N

> <FORMULA>
C30H48O10

> <MOLECULAR_WEIGHT>
568.704

> <EXACT_MASS>
568.324747746

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.66500191490838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.2627444159999985

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.627092268186501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4361337499031657

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6066627330183268

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
141.5545

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243600
     RDKit          3D
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyra...
 88 92  0  0  0  0  0  0  0  0999 V2000
    6.0274   -0.4864    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    0.2697    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.4323    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    1.1819    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    1.2470   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000    0.2686   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    2.3876   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.2594   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -1.6310   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.3657   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.1779   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.3977   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -2.4179   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.7358   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.3719   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.0360   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.2244   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.1218   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    0.0734   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211    0.3742    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.4434   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659    1.8162    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692    2.5029    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4665    2.6816   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5465    2.9530    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156    0.8223    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    1.3111    3.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387   -0.5054    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -1.5538    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.7985    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -2.0204    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.1779   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.2156   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.1767   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.6008   -2.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.0827   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.9502   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.0898   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.2419    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.6055    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.8247    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    0.0895    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -1.4396    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.3405    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.5926   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.8931   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838    0.6333    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501    2.2035    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232    2.4592   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.4332   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.6160   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -2.1757   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -3.0107   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.8546    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.7214   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.8674   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.3442    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.3486    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -3.0403   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -2.8083    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4635    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.6959   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.8885    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.4177    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    0.6076    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    2.6566    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722    2.9459    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    0.6232    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    0.7161    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484   -0.5277    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820   -1.7763    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519   -0.7829   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -2.2093    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.1394   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    2.1650   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    1.9120   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    1.5032   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.4942   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.0267   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.6513   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.3659   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.8380    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    1.9413   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.7502    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    1.6015   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -1.6297    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.0512    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.3444    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39  8  1  0
 39 11  1  0
 36 12  1  0
 34 16  1  0
 30 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 20 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13   40                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   38                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29                                                            
CONECT   36   28                                                            
CONECT   37   27                                                            
CONECT   38   20                                                            
CONECT   39   17                                                            
CONECT   40   12                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0243600
HETATM    1  C1  UNL     1       6.027  -0.486   2.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.765   0.270   0.828  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.083   0.432   0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.126   1.182   0.832  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.331   1.247  -0.030  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.100   0.269  -0.101  1.00  0.00           O  
HETATM    7  O2  UNL     1       9.600   2.388  -0.753  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.805  -0.259  -0.147  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.126  -1.631  -0.703  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.771  -2.366  -0.691  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.881  -1.178  -0.925  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.452  -1.398  -1.131  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.775  -2.418  -0.277  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.126  -3.736  -0.675  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.687  -2.372  -0.205  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.329  -1.036  -0.411  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.808  -1.224  -0.792  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.462   0.122  -0.639  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.831   0.073  -0.868  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.621   0.374   0.208  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.427   1.443  -0.134  1.00  0.00           O  
HETATM   22  C17 UNL     1      -7.366   1.816   0.771  1.00  0.00           C  
HETATM   23  C18 UNL     1      -8.469   2.503   0.003  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.466   2.682  -1.219  1.00  0.00           O  
HETATM   25  O7  UNL     1      -9.546   2.953   0.749  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.916   0.822   1.694  1.00  0.00           C  
HETATM   27  O8  UNL     1      -7.995   1.311   3.020  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.239  -0.505   1.751  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.113  -1.554   2.034  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.554  -0.798   0.432  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.922  -2.020   0.403  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.793   1.178  -1.492  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.324   1.216  -1.259  1.00  0.00           C  
HETATM   34  C24 UNL     1      -0.690  -0.177  -1.433  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.979  -0.601  -2.856  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.775  -0.083  -1.275  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.196   0.950  -0.261  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.688   1.090  -0.162  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.343  -0.242   0.150  1.00  0.00           C  
HETATM   40  C30 UNL     1       3.008  -0.606   1.530  1.00  0.00           C  
HETATM   41  H1  UNL     1       7.108  -0.825   2.164  1.00  0.00           H  
HETATM   42  H2  UNL     1       5.866   0.089   3.023  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.475  -1.440   2.200  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.467   1.341   1.031  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.507  -0.593  -0.137  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.944   0.893  -0.919  1.00  0.00           H  
HETATM   47  H7  UNL     1       8.384   0.633   1.759  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.750   2.203   1.077  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.523   2.459  -1.760  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.899   0.433  -1.062  1.00  0.00           H  
HETATM   51  H11 UNL     1       5.495  -1.616  -1.744  1.00  0.00           H  
HETATM   52  H12 UNL     1       5.873  -2.176  -0.106  1.00  0.00           H  
HETATM   53  H13 UNL     1       3.740  -3.011  -1.565  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.622  -2.855   0.268  1.00  0.00           H  
HETATM   55  H15 UNL     1       3.288  -0.721  -1.886  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.375  -1.867  -2.172  1.00  0.00           H  
HETATM   57  H17 UNL     1       1.201  -2.344   0.742  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.151  -4.349   0.098  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.138  -3.040  -1.000  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.056  -2.808   0.746  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.371  -0.464   0.540  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.932  -1.696  -1.760  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.206  -1.888   0.024  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.318   0.418   0.420  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.085   0.608   1.139  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.914   2.657   1.381  1.00  0.00           H  
HETATM   67  H27 UNL     1      -9.572   2.946   1.739  1.00  0.00           H  
HETATM   68  H28 UNL     1      -8.994   0.623   1.418  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.539   0.716   3.661  1.00  0.00           H  
HETATM   70  H30 UNL     1      -6.448  -0.528   2.533  1.00  0.00           H  
HETATM   71  H31 UNL     1      -8.582  -1.776   1.193  1.00  0.00           H  
HETATM   72  H32 UNL     1      -7.352  -0.783  -0.343  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.588  -2.209   1.332  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.101   1.139  -2.548  1.00  0.00           H  
HETATM   75  H35 UNL     1      -3.196   2.165  -1.117  1.00  0.00           H  
HETATM   76  H36 UNL     1      -0.841   1.912  -1.945  1.00  0.00           H  
HETATM   77  H37 UNL     1      -1.177   1.503  -0.176  1.00  0.00           H  
HETATM   78  H38 UNL     1      -2.044  -0.494  -3.144  1.00  0.00           H  
HETATM   79  H39 UNL     1      -0.407   0.027  -3.570  1.00  0.00           H  
HETATM   80  H40 UNL     1      -0.697  -1.651  -3.055  1.00  0.00           H  
HETATM   81  H41 UNL     1       1.148   0.366  -2.257  1.00  0.00           H  
HETATM   82  H42 UNL     1       0.737   0.838   0.720  1.00  0.00           H  
HETATM   83  H43 UNL     1       0.822   1.941  -0.657  1.00  0.00           H  
HETATM   84  H44 UNL     1       2.882   1.750   0.717  1.00  0.00           H  
HETATM   85  H45 UNL     1       3.120   1.602  -1.026  1.00  0.00           H  
HETATM   86  H46 UNL     1       3.163  -1.630   1.861  1.00  0.00           H  
HETATM   87  H47 UNL     1       3.615   0.051   2.217  1.00  0.00           H  
HETATM   88  H48 UNL     1       1.966  -0.344   1.825  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    8   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7   49
CONECT    8    9   39   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   39   55
CONECT   12   13   36   56
CONECT   13   14   15   57
CONECT   14   58
CONECT   15   16   59   60
CONECT   16   17   34   61
CONECT   17   18   62   63
CONECT   18   19   32   64
CONECT   19   20
CONECT   20   21   30   65
CONECT   21   22
CONECT   22   23   26   66
CONECT   23   24   24   25
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   73
CONECT   32   33   74   75
CONECT   33   34   76   77
CONECT   34   35   36
CONECT   35   78   79   80
CONECT   36   37   81
CONECT   37   38   82   83
CONECT   38   39   84   85
CONECT   39   40
CONECT   40   86   87   88
END

HMDB0243600
     RDKit          3D
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyra...
 88 92  0  0  0  0  0  0  0  0999 V2000
    6.0274   -0.4864    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    0.2697    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.4323    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    1.1819    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    1.2470   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000    0.2686   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    2.3876   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.2594   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -1.6310   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.3657   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.1779   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.3977   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -2.4179   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.7358   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.3719   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.0360   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.2244   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.1218   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    0.0734   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211    0.3742    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.4434   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659    1.8162    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692    2.5029    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4665    2.6816   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5465    2.9530    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156    0.8223    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    1.3111    3.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387   -0.5054    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -1.5538    2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.7985    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -2.0204    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.1779   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.2156   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.1767   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.6008   -2.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.0827   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.9502   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.0898   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.2419    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.6055    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.8247    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    0.0895    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -1.4396    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.3405    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.5926   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.8931   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838    0.6333    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501    2.2035    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232    2.4592   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.4332   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.6160   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -2.1757   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -3.0107   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.8546    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -0.7214   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.8674   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.3442    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.3486    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -3.0403   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -2.8083    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4635    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.6959   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.8885    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.4177    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    0.6076    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    2.6566    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722    2.9459    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    0.6232    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    0.7161    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484   -0.5277    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820   -1.7763    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519   -0.7829   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -2.2093    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.1394   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    2.1650   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    1.9120   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    1.5032   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.4942   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.0267   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.6513   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.3659   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.8380    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    1.9413   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.7502    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    1.6015   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -1.6297    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.0512    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.3444    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39  8  1  0
 39 11  1  0
 36 12  1  0
 34 16  1  0
 30 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 20 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-glucopyranosiduronate	Generator
(3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-glucopyranosiduronic acid	Generator
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-glucopyranosiduronate	Generator
(3Α,5β,7α)-23-carboxy-7-hydroxy-24-norcholan-3-yl-β-D-glucopyranosiduronate	Generator
(3Α,5β,7α)-23-carboxy-7-hydroxy-24-norcholan-3-yl-β-D-glucopyranosiduronic acid	Generator

Chemical Formula

C₃₀H₄₈O₁₀

Average Molecular Weight

568.704

Monoisotopic Molecular Weight

568.324747746

IUPAC Name

6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[14-(4-carboxybutan-2-yl)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)

InChI Key

GDNGOAUIUTXUES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
7-hydroxysteroid
Hydroxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.91	ALOGPS
logP	2.26	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.55 m³·mol⁻¹	ChemAxon
Polarizability	62.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	252.042	30932474
DeepCCS	[M+Na]+	227.478	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid	CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O	3532.1	Standard polar	33892256
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid	CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O	4290.6	Standard non polar	33892256
(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid	CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O	4690.1	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 - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	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 - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-014i-0000090000-c03a26f5bdd71f78b9b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-0q4i-1039040000-cdb8cf117e3a10e16972	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-0udm-8498710000-656fd6174c73132682da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-014i-0000090000-b0d5b11cea3f66070fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-014i-2101190000-69e7f99ed2dcf888448c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-0a4i-9103630000-346f172f24bdf500640e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid (HMDB0243600)

MOL for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

3D MOL for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

3D SDF for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

3D-SDF for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

PDB for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

3D PDB for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

SMILES for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

INCHI for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

Structure for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

3D Structure for HMDB0243600 ((3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra