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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:03:41 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0035998

Secondary Accession Numbers

HMDB35998

Metabolite Identification

Common Name

(3beta,24xi)-Cycloartane-3,24,25-triol

Description

(3beta,24xi)-Cycloartane-3,24,25-triol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a small amount of articles have been published on (3beta,24xi)-Cycloartane-3,24,25-triol.

Structure

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

  Mrv0541 05061308502D          

 33 37  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8779    3.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
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 26  4  1  0  0  0  0
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 27 20  1  0  0  0  0
 28  7  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
M  END

HMDB0035998
     RDKit          3D
(3beta,24xi)-Cycloartane-3,24,25-triol
 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061308502D          

 33 37  0  0  0  0            999 V2000
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 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 24  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035998

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/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/h19-24,31-33H,8-18H2,1-7H3

> <INCHI_KEY>
BKRIPHYESIGPJC-UHFFFAOYSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.7321

> <EXACT_MASS>
460.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21383008542864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylheptane-2,3-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.407223568666668

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111733999549

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642780302801

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321276

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.38079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylheptane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035998
     RDKit          3D
(3beta,24xi)-Cycloartane-3,24,25-triol
 85 89  0  0  0  0  0  0  0  0999 V2000
    3.2960    0.1189   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.2963   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.9148   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9605    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1856    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.1513    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7699    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.2173    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    0.0150    2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.5072   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.0048   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.5147   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -2.5068   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -1.5526   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -2.4581   -2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.1975   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -1.1357   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.2669   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.6919    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    1.0031    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    2.5159    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    0.3596    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.5843    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    1.4987    3.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.8317    2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -1.2189    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.0984    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.4622    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.0487    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    1.1127   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.9145   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.4446   -1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.2789   -3.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.0706   -3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.5891   -3.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.1920   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.0339   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.8469   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    1.1833   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    0.7814    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    2.0530    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    0.3523    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.6379    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.8969    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587    2.4423    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.3573    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -1.0560    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1146    3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    0.4463    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -0.4596   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.9319   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.0592    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.8099    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -3.2897   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -2.8044    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -1.9499   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -3.2087   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -3.0324   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.9995    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.8598   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -2.2081   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964    0.3647   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -0.9016   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.6511   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    3.0528    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607    2.6970    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    2.8971   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -0.7031    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341    0.4992   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.8978    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.6279    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    2.3044    3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.9075    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -1.5624    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.8012    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -1.8256    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.1693    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    1.5479    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    0.9524   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    2.1403   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.7343   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.1050   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.0293   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.1606   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.6612   -3.5529 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  1  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
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.435   8.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.274   8.286   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.125   4.698   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.705   6.395   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   11   19                                                       
CONECT    9   10   21                                                       
CONECT   10    9   22                                                       
CONECT   11    8   24                                                       
CONECT   12   14   20                                                       
CONECT   13   15   23                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   17   27                                                       
CONECT   17   16   30                                                       
CONECT   18   29   30                                                       
CONECT   19    1    8   20                                                  
CONECT   20   12   19   27                                                  
CONECT   21    9   25   29                                                  
CONECT   22   10   28   30                                                  
CONECT   23   13   25   31                                                  
CONECT   24   11   26   32                                                  
CONECT   25    2    3   21   23                                             
CONECT   26    4    5   24   33                                             
CONECT   27    6   16   20   28                                             
CONECT   28    7   14   22   27                                             
CONECT   29   15   18   21   30                                             
CONECT   30   17   18   22   29                                             
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0035998
HETATM    1  C1  UNL     1       3.296   0.119  -3.040  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.119  -0.296  -1.543  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.438   0.915  -0.792  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.490   0.961   0.675  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.545   0.186   1.372  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.616  -1.151   1.210  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.937   0.770   1.191  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.002   2.217   1.566  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.823   0.015   2.193  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.472   0.507  -0.063  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.846  -1.005  -1.430  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.523  -1.515  -0.028  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.411  -2.507  -0.456  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.400  -1.553  -1.336  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.821  -2.458  -2.498  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.621  -1.197  -0.568  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.881  -1.136  -1.402  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.971  -0.267  -0.972  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.719   0.692   0.156  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.976   1.003   0.952  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.237   2.516   0.973  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.200   0.360   0.393  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.837   0.584   2.395  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.093   1.499   3.136  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.371  -0.832   2.564  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.298  -1.219   1.556  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.741   0.098   1.054  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.455   0.462   1.505  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.468   0.049   0.163  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.273   1.113  -0.903  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.225   0.914  -1.215  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.526  -0.445  -1.770  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.377  -0.279  -3.273  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.422   0.071  -3.257  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.874  -0.589  -3.723  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.096   1.192  -3.176  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.906  -1.034  -1.393  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.911   1.847  -1.205  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.507   1.183  -1.110  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.549   0.781   1.228  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.716   2.053   0.937  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.343   0.352   2.482  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.856  -1.638   2.050  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.686   2.897   0.751  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.059   2.442   1.847  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.401   2.357   2.489  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.838  -1.056   1.860  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.363   0.115   3.176  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.841   0.446   2.129  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.346  -0.460  -0.239  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.962  -1.932  -2.045  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.331  -2.059   0.451  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.958  -0.810   0.583  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.907  -3.290  -1.022  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.115  -2.804   0.445  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.198  -1.950  -3.366  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.499  -3.209  -2.059  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.105  -3.032  -2.792  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.830  -1.999   0.209  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.633  -0.860  -2.464  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.228  -2.208  -1.520  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.396   0.365  -1.811  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.852  -0.902  -0.673  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.338   1.651  -0.252  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.322   3.053   1.314  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.061   2.697   1.675  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.525   2.897  -0.013  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.336  -0.703   0.711  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.334   0.499  -0.698  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.080   0.898   0.858  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.879   0.628   2.827  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.689   2.304   3.245  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.963  -0.908   3.610  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.217  -1.562   2.545  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.536  -1.801   2.115  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.777  -1.826   0.783  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.950  -0.169   2.278  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.249   1.548   1.731  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.890   0.952  -1.784  1.00  0.00           H  
HETATM   80  H47 UNL     1      -1.343   2.140  -0.491  1.00  0.00           H  
HETATM   81  H48 UNL     1       0.450   1.734  -1.949  1.00  0.00           H  
HETATM   82  H49 UNL     1       0.714   1.105  -0.238  1.00  0.00           H  
HETATM   83  H50 UNL     1      -0.693  -0.029  -3.534  1.00  0.00           H  
HETATM   84  H51 UNL     1       0.615  -1.161  -3.857  1.00  0.00           H  
HETATM   85  H52 UNL     1       0.893   0.661  -3.553  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   25   71
CONECT   24   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   29
CONECT   28   29   77   78
CONECT   29   30
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33
CONECT   33   83   84   85
END

HMDB0035998
     RDKit          3D
(3beta,24xi)-Cycloartane-3,24,25-triol
 85 89  0  0  0  0  0  0  0  0999 V2000
    3.2960    0.1189   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.2963   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.9148   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9605    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1856    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.1513    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7699    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.2173    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    0.0150    2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.5072   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.0048   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.5147   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -2.5068   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -1.5526   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -2.4581   -2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.1975   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -1.1357   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.2669   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.6919    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    1.0031    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    2.5159    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    0.3596    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.5843    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    1.4987    3.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.8317    2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -1.2189    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.0984    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.4622    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.0487    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    1.1127   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.9145   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.4446   -1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.2789   -3.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.0706   -3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.5891   -3.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.1920   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.0339   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.8469   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    1.1833   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    0.7814    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    2.0530    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    0.3523    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.6379    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.8969    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587    2.4423    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.3573    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -1.0560    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1146    3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    0.4463    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -0.4596   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.9319   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.0592    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.8099    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -3.2897   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -2.8044    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -1.9499   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -3.2087   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -3.0324   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.9995    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.8598   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -2.2081   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964    0.3647   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -0.9016   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.6511   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    3.0528    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607    2.6970    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    2.8971   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -0.7031    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341    0.4992   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.8978    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.6279    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    2.3044    3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.9075    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -1.5624    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.8012    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -1.8256    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.1693    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    1.5479    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    0.9524   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    2.1403   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.7343   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.1050   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.0293   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.1606   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.6612   -3.5529 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  1  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
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,24XI)-cycloartane-3,24,25-triol	Generator
(3Β,24xi)-cycloartane-3,24,25-triol	Generator

Chemical Formula

C₃₀H₅₂O₃

Average Molecular Weight

460.7321

Monoisotopic Molecular Weight

460.39164553

IUPAC Name

6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylheptane-2,3-diol

Traditional Name

6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylheptane-2,3-diol

CAS Registry Number

110044-47-8

SMILES

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

InChI Identifier

InChI=1S/C30H52O3/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/h19-24,31-33H,8-18H2,1-7H3

InChI Key

BKRIPHYESIGPJC-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

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035998)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035998)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035998)

Source

Endogenous

Endogenous (HMDB: HMDB0035998)

Plant

Plant (HMDB: HMDB0035998)

Animal

Animal (HMDB: HMDB0035998)

Exogenous

Food

Food (HMDB: HMDB0035998)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035998)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035998)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035998)

Lipid metabolism pathway (HMDB: HMDB0035998)

Cellular process

Cell signaling (HMDB: HMDB0035998)

Biochemical process

Lipid transport (HMDB: HMDB0035998)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035998)

Molecular messenger

Signaling molecule (HMDB: HMDB0035998)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035998)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 - 156 °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	0.00059 g/L	ALOGPS
logP	5.61	ALOGPS
logP	5.41	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.38 m³·mol⁻¹	ChemAxon
Polarizability	57.21 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]+	204.232	31661259
DarkChem	[M-H]-	201.722	31661259
DeepCCS	[M-2H]-	252.493	30932474
DeepCCS	[M+Na]+	227.721	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.6	32859911
AllCCS	[M+Na]+	219.0	32859911
AllCCS	[M-H]-	210.3	32859911
AllCCS	[M+Na-2H]-	212.9	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,24xi)-Cycloartane-3,24,25-triol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	2916.4	Standard polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3569.5	Standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3802.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,24xi)-Cycloartane-3,24,25-triol,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	3786.7	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,1TMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	3823.8	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,1TMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	3808.4	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	3879.1	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	3787.2	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	3841.3	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	3844.0	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4021.3	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4049.3	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4031.2	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4329.5	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4240.7	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4295.1	Semi standard non polar	33892256
(3beta,24xi)-Cycloartane-3,24,25-triol,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	4522.2	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 - (3beta,24xi)-Cycloartane-3,24,25-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-6002900000-a2cdbbae5a84db02d98d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1211029000-83b67d563487cccc302a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 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 - (3beta,24xi)-Cycloartane-3,24,25-triol 10V, Positive-QTOF	splash10-01r6-0001900000-2c0130243cd05af095da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 20V, Positive-QTOF	splash10-004l-3017900000-358559d004e218808b67	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 40V, Positive-QTOF	splash10-05bk-5069400000-ad13852eafe2226ea0b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 10V, Negative-QTOF	splash10-0a4i-0000900000-6db92311e1c23918e439	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 20V, Negative-QTOF	splash10-0a4l-0003900000-edc90868cc03495b04fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 40V, Negative-QTOF	splash10-0079-9002300000-54ab42f4d5caac18cecb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 10V, Positive-QTOF	splash10-01t9-0402900000-8bae310b043a7ab4314d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 20V, Positive-QTOF	splash10-0zi0-7269400000-545fdbc72cf2a66fbee2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 40V, Positive-QTOF	splash10-05r0-8394200000-9f3c2b844480b320dab1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 10V, Negative-QTOF	splash10-0a4l-0000900000-fd5cc7d6cec5923e86a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 20V, Negative-QTOF	splash10-0a4i-1001900000-cbe46ba666547d63412b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,24xi)-Cycloartane-3,24,25-triol 40V, Negative-QTOF	splash10-0a4i-2002900000-bda0239886eb02eb2441	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

FDB014807

KNApSAcK ID

Not Available

Chemspider ID

72390836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14314548

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 (3beta,24xi)-Cycloartane-3,24,25-triol (HMDB0035998)

MOL for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

3D MOL for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

3D SDF for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

3D-SDF for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

PDB for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

3D PDB for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

SMILES for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

INCHI for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

Structure for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

3D Structure for HMDB0035998 ((3beta,24xi)-Cycloartane-3,24,25-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra