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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:53 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040553

Secondary Accession Numbers

HMDB40553

Metabolite Identification

Common Name

(3b,24x)-Cycloartane-3-oxo-24,25-diol

Description

(3b,24x)-Cycloartane-3-oxo-24,25-diol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety (3b,24x)-Cycloartane-3-oxo-24,25-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241211062D          

 33 37  0  0  0  0            999 V2000
    1.3976    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    2.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1505   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5309   -3.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0510   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    2.7512    0.0000 O   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
  2 16  1  0  0  0  0
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 11 21  1  0  0  0  0
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 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  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
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0040553
     RDKit          3D
(3b,24x)-Cycloartane-3-oxo-24,25-diol
 83 87  0  0  0  0  0  0  0  0999 V2000
    2.6400   -1.7065   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.0964   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 83  1  0
M  END


  Mrv0541 02241211062D          

 33 37  0  0  0  0            999 V2000
    1.3976    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  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
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040553

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3

> <INCHI_KEY>
JCGYBQRUVSZLCH-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.32550803859458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.970751274333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325100083733709

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642376979553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089027869875957

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.55850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040553
     RDKit          3D
(3b,24x)-Cycloartane-3-oxo-24,25-diol
 83 87  0  0  0  0  0  0  0  0999 V2000
    2.6400   -1.7065   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.0964   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.3135   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -1.1822   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569   -0.4642   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    0.5308   -1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.0188    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    0.2706    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.3364    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -0.9422    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1241   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.3627    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.5117    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.4848    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.7626   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.1837    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.8077    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.0049    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -0.2259    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -0.1164    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.9776    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072   -0.5723   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    1.2696    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250    1.4887    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961    2.3083    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    2.0798   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.7235   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    0.8024   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.1205   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -1.2641   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.1226   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7078   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.9066    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.2874   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -2.7901   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.3122   -2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.8726    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.1525    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.5275   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -1.9702    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -1.6601   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -1.2411   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.0855   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482    1.0907    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.6389    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    0.5247   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1131    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654    1.2514    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    1.8044    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584   -0.5407    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    0.6893   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.3117    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.3875    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -0.2102    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.5238    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    2.3503    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    1.6648   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    2.4205   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.8729    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    1.8665    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.5548    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.0266    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    0.3128    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -1.2767   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.3706    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -0.3995    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098   -1.8355    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453   -1.6693   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6077   -0.0970   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.2079   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    2.5676    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    3.2681    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    2.8761   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    2.4176   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.6970   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.3480   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.0226   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -1.7008   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.4588   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -2.1923   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.4278    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.7790    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.6673   -0.1295 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 19  1  0
 29 27  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.609   2.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.524   0.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.059   1.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.366   2.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.449   4.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.914   4.215   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.225   0.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.535  -0.997   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.154  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.071  -0.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.225  -2.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.154  -3.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.154  -4.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.225  -5.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.604  -4.831   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.067  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.987  -1.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.219  -2.837   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.689  -2.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.148  -4.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.604  -1.763   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.604  -3.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.985  -2.683   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.210  -3.452   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.210  -4.982   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.591  -5.751   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.674   7.129   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.059   5.594   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.680   6.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.749  -7.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.829  -5.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.908  -7.129   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.591   5.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   16   19                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21   22                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   22   31                                                  
CONECT   16    2    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    8   12   18   20                                             
CONECT   20   19                                                            
CONECT   21   11   22                                                       
CONECT   22   11   15   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    5   27   29   33                                             
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   15   25   30   32                                             
CONECT   32   31                                                            
CONECT   33   28                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0040553
HETATM    1  C1  UNL     1       2.640  -1.706  -2.124  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.643  -1.096  -0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.945  -0.314  -0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.159  -1.182  -0.742  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.457  -0.464  -0.623  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.646   0.531  -1.572  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.822   0.019   0.742  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.348   0.271   0.773  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.181   1.336   1.043  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.612  -0.942   1.727  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.526  -0.124  -0.498  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.757   0.363   0.952  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.384   0.512   1.578  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.477   0.485   0.392  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.271   1.763  -0.371  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.895   0.184   0.503  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.743   0.808   1.571  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.038   0.005   1.479  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.481  -0.226   0.022  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.013  -0.116   0.056  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.575  -0.978   1.168  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.607  -0.572  -1.256  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.414   1.270   0.305  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.625   1.489   0.425  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.396   2.308   0.401  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.284   2.080  -0.565  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.788   0.723  -0.791  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.900   0.802  -1.925  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.452   0.121  -0.831  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.086  -1.264  -1.276  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.571  -1.123  -1.558  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.164  -0.708  -0.351  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.328  -1.907   0.530  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.477  -1.287  -2.761  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.724  -2.790  -2.143  1.00  0.00           H  
HETATM   36  H3  UNL     1       1.724  -1.312  -2.637  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.714  -1.873   0.050  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.996   0.153   0.403  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.957   0.528  -1.327  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.144  -1.970   0.051  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.136  -1.660  -1.741  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.251  -1.241  -0.889  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.516   0.086  -2.464  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.548   1.091   1.489  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.870  -0.639   1.094  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.688   0.525  -0.261  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.931   2.113   1.371  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.465   1.251   1.907  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.684   1.804   0.163  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.958  -0.541   2.365  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.639   0.689  -1.208  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.384  -0.312   1.527  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.208   1.388   0.915  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.175  -0.210   2.371  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.284   1.524   2.073  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.611   2.350   0.022  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.120   1.665  -1.437  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.146   2.421  -0.188  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.878  -0.873   0.962  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.814   1.866   1.579  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.337   0.555   2.601  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.740  -1.027   1.849  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.827   0.313   2.139  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.314  -1.277  -0.299  1.00  0.00           H  
HETATM   65  H32 UNL     1      -7.584  -1.371   0.849  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.777  -0.399   2.094  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.910  -1.836   1.411  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.745  -1.669  -1.286  1.00  0.00           H  
HETATM   69  H36 UNL     1      -7.608  -0.097  -1.339  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.023  -0.208  -2.130  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.081   2.568   1.438  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.925   3.268   0.102  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.484   2.876  -0.468  1.00  0.00           H  
HETATM   74  H41 UNL     1      -4.763   2.418  -1.555  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.356   1.697  -2.265  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.381   0.348  -2.844  1.00  0.00           H  
HETATM   77  H44 UNL     1      -2.137  -2.023  -0.441  1.00  0.00           H  
HETATM   78  H45 UNL     1      -2.619  -1.701  -2.103  1.00  0.00           H  
HETATM   79  H46 UNL     1      -0.496  -0.459  -2.424  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.281  -2.192  -1.782  1.00  0.00           H  
HETATM   81  H48 UNL     1      -0.597  -2.428   0.823  1.00  0.00           H  
HETATM   82  H49 UNL     1       1.009  -1.779   1.387  1.00  0.00           H  
HETATM   83  H50 UNL     1       0.852  -2.667  -0.130  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   11   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47   48   49
CONECT   10   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   32
CONECT   15   56   57   58
CONECT   16   17   29   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   27   64
CONECT   20   21   22   23
CONECT   21   65   66   67
CONECT   22   68   69   70
CONECT   23   24   24   25
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   29
CONECT   28   29   75   76
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   81   82   83
END

HMDB0040553
     RDKit          3D
(3b,24x)-Cycloartane-3-oxo-24,25-diol
 83 87  0  0  0  0  0  0  0  0999 V2000
    2.6400   -1.7065   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.0964   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.3135   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -1.1822   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569   -0.4642   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    0.5308   -1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.0188    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    0.2706    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.3364    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -0.9422    1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1241   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.3627    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.5117    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.4848    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.7626   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.1837    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.8077    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.0049    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -0.2259    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -0.1164    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.9776    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072   -0.5723   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    1.2696    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250    1.4887    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961    2.3083    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    2.0798   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.7235   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    0.8024   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.1205   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -1.2641   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -1.1226   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7078   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.9066    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.2874   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -2.7901   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.3122   -2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.8726    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.1525    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.5275   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -1.9702    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -1.6601   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -1.2411   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.0855   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482    1.0907    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.6389    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    0.5247   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1131    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654    1.2514    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    1.8044    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584   -0.5407    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    0.6893   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.3117    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.3875    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -0.2102    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.5238    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    2.3503    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    1.6648   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    2.4205   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.8729    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    1.8665    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.5548    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.0266    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    0.3128    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -1.2767   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.3706    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -0.3995    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098   -1.8355    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453   -1.6693   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6077   -0.0970   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.2079   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    2.5676    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    3.2681    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    2.8761   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    2.4176   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.6970   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.3480   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.0226   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -1.7008   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.4588   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -2.1923   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.4278    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.7790    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.6673   -0.1295 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 19  1  0
 29 27  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.7162

Monoisotopic Molecular Weight

458.375995466

IUPAC Name

15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

InChI Identifier

InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3

InChI Key

JCGYBQRUVSZLCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040553)
Cell membrane (HMDB: HMDB0040553)

Biofluid or Excreta

Urine (HMDB: HMDB0040553)

Tissue substructure

Hepatic tissue (HMDB: HMDB0040553)

Cellular substructure

Extracellular (HMDB: HMDB0040553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040553)

Source

Endogenous

Endogenous (HMDB: HMDB0040553)

Plant

Plant (HMDB: HMDB0040553)

Animal

Animal (HMDB: HMDB0040553)

Exogenous

Food

Food (HMDB: HMDB0040553)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040553)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040553)

Cellular process

Cell signaling (HMDB: HMDB0040553)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040553)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040553)

Nutrient

Nutrient (HMDB: HMDB0040553)

Molecular messenger

Signaling molecule (HMDB: HMDB0040553)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040553)

Emulsifier (HMDB: HMDB0040553)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 144 °C	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
Water Solubility	0.00033 g/L	ALOGPS
logP	5.47	ALOGPS
logP	5.97	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.56 m³·mol⁻¹	ChemAxon
Polarizability	56.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	205.834	31661259
DarkChem	[M-H]-	201.646	31661259
DeepCCS	[M-2H]-	253.204	30932474
DeepCCS	[M+Na]+	228.431	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.3	32859911
AllCCS	[M+NH4]+	217.3	32859911
AllCCS	[M+Na]+	217.8	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	214.4	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,24x)-Cycloartane-3-oxo-24,25-diol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3037.6	Standard polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3583.7	Standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3783.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3b,24x)-Cycloartane-3-oxo-24,25-diol,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C	3777.8	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,1TMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C	3807.6	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,1TMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3735.0	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C	3841.9	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3736.7	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,2TMS,isomer #3	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3777.3	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3816.0	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3535.7	Standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C	4004.9	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,1TBDMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C	4028.3	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,1TBDMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3966.0	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C	4291.4	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	4182.7	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,2TBDMS,isomer #3	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	4217.2	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	4468.4	Semi standard non polar	33892256
(3b,24x)-Cycloartane-3-oxo-24,25-diol,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	4055.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9014700000-70c0bdb616e9b7ef7e73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-2312190000-d5aebe0f05910f8d1d0a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 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 - (3b,24x)-Cycloartane-3-oxo-24,25-diol 10V, Positive-QTOF	splash10-0a4l-0002900000-2f2bd55aa03f42fc2b4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 20V, Positive-QTOF	splash10-0603-4008900000-8997adf5be96a67cee06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 40V, Positive-QTOF	splash10-00dl-7049500000-56de0c0c43c48cdc499e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 10V, Negative-QTOF	splash10-0a4i-0001900000-1504f624081d1b13bf0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 20V, Negative-QTOF	splash10-0a4s-0004900000-3adb9b3f9a6a23f06aab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 40V, Negative-QTOF	splash10-00du-9003300000-1fd9df72e1f42faf3514	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 10V, Negative-QTOF	splash10-0a4i-0000900000-f50463358f889edbc66f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 20V, Negative-QTOF	splash10-0a4r-0003900000-05a6d2a4eb0498d42b4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 40V, Negative-QTOF	splash10-052r-1004900000-ebe26894cb899b75213d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 10V, Positive-QTOF	splash10-05i3-0401900000-ff499d67fcded5745d81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 20V, Positive-QTOF	splash10-056r-9414300000-be6ee49ec7eeaa706421	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24x)-Cycloartane-3-oxo-24,25-diol 40V, Positive-QTOF	splash10-0aor-7393100000-275685ea29f34dd3a00e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB020328

KNApSAcK ID

Not Available

Chemspider ID

21135643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76191332

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3b,24x)-Cycloartane-3-oxo-24,25-diol (HMDB0040553)

MOL for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

3D MOL for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

3D SDF for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

3D-SDF for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

PDB for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

3D PDB for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

SMILES for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

INCHI for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

Structure for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

3D Structure for HMDB0040553 ((3b,24x)-Cycloartane-3-oxo-24,25-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra