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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:29 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039752

Secondary Accession Numbers

HMDB39752

Metabolite Identification

Common Name

3beta-Cycloartane-3,25-diol

Description

3beta-Cycloartane-3,25-diol 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 significant number of articles have been published on 3beta-Cycloartane-3,25-diol.

Structure

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


  Mrv0541 02241208292D          

 32 36  0  0  0  0            999 V2000
   -1.6001   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2570   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2723   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6008    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    3.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0039752
     RDKit          3D
3beta-Cycloartane-3,25-diol
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.4843   -1.2496    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 84  1  0
M  END


  Mrv0541 02241208292D          

 32 36  0  0  0  0            999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039752

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3

> <INCHI_KEY>
VUMUFIITBXMVIJ-UHFFFAOYSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.7327

> <EXACT_MASS>
444.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31039459266575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.482127175666665

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768466612972

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6950034723440405

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.01929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039752
     RDKit          3D
3beta-Cycloartane-3,25-diol
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.4843   -1.2496    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   -0.4435   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    0.4899   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -0.0534   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -0.6818   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122    0.2461    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    1.3191   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319   -0.5507    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    0.8804    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.3343   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.2850    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    0.7681    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    0.4965    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.8452   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.1767    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.7610    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.0490    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.2747    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -0.2136    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -1.6356    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    0.3147    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.6431   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    1.9566    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    0.6766   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.4627   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -0.7048   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -2.0072   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.6493   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.3962   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.3430   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.3953   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -1.8200   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.4388    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -2.3050    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -0.8756    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.1430   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.1294   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.2805   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.7898   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340   -0.8317   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -1.1106   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9963   -1.5494   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314    2.1827   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6279    1.6575    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1445    0.8522   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9296    0.0830    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3655   -1.4598    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284   -0.8566    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    1.0883    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.0178   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.3382    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.2449    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.0742    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.6225    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    2.0605   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    2.0215   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    2.6907    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.0911    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.3648    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    1.7614    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.7772    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.4785    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.9656    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -1.8646   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -2.3730    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -1.8349    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971   -0.1214    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -0.0859    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    1.4055    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    0.3208   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    2.5831   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    0.6112   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    1.6573   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.2505   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.4060   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -2.5364    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -2.6589   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.5215   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.2126   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.5351   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.2193   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.0482    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.4026   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.3680   -0.4308 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 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
 31 10  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
 28 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
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 15 58  1  0
 16 59  1  0
 16 60  1  0
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 17 62  1  0
 18 63  1  0
 20 64  1  0
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 22 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
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 29 78  1  0
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 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  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      -2.987  -3.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.293  -2.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.068  -0.996   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.688  -1.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.535  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.842   0.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.535   1.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.914   1.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.834   0.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.367   0.535   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.439  -0.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.133   1.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.367   3.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.133   4.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.133  -3.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.213  -4.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.746  -4.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.295  -1.455   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.914  -0.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.068  -2.222   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.149  -3.295   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.383  -2.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.076  -4.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.455  -4.060   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.301  -5.593   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.375  -6.513   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.907  -5.900   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.826  -7.125   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.601   7.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.367   5.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.988   5.133   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.746   6.512   0.000  0.00  0.00           O+0
CONECT    1    2   16   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7   19                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   30                                                       
CONECT   15   16                                                            
CONECT   16    1   15   17   27                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    5    9   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4   21   23   24                                             
CONECT   23   22   24                                                       
CONECT   24    1   22   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   16   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   14   29   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0039752
HETATM    1  C1  UNL     1      -3.484  -1.250   0.642  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.128  -0.443  -0.525  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.189   0.490  -1.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.474  -0.053  -1.467  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.409  -0.682  -0.521  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.012   0.246   0.513  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.803   1.319  -0.287  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.032  -0.551   1.299  1.00  0.00           C  
HETATM    9  O1  UNL     1      -6.099   0.880   1.315  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.839   0.334  -0.449  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.834   1.285   0.745  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.615   0.768   1.552  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.311   0.497   0.401  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.539   1.845  -0.256  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.593  -0.177   0.735  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.364   0.761   1.617  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.763   1.049   1.189  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.381  -0.275   0.805  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.879  -0.214   0.730  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.391  -1.636   0.627  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.365   0.315   2.081  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.403   0.643  -0.371  1.00  0.00           C  
HETATM   23  O2  UNL     1       6.505   1.957   0.131  1.00  0.00           O  
HETATM   24  C22 UNL     1       5.527   0.677  -1.586  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.574  -0.463  -1.695  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.745  -0.705  -0.470  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.058  -2.007  -0.398  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.277  -0.649  -0.494  1.00  0.00           C  
HETATM   29  C27 UNL     1       1.610  -0.396  -1.792  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.135  -0.343  -1.841  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.566  -0.395  -0.492  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.563  -1.820  -0.080  1.00  0.00           C  
HETATM   33  H1  UNL     1      -2.623  -1.439   1.351  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.790  -2.305   0.366  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.267  -0.876   1.319  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.967  -1.143  -1.449  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.794   1.129  -1.865  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.425   1.281  -0.236  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.018   0.790  -1.986  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.234  -0.832  -2.257  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.322  -1.111  -1.076  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.996  -1.549  -0.021  1.00  0.00           H  
HETATM   43  H11 UNL     1      -7.131   2.183  -0.438  1.00  0.00           H  
HETATM   44  H12 UNL     1      -8.628   1.658   0.373  1.00  0.00           H  
HETATM   45  H13 UNL     1      -8.144   0.852  -1.211  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.930   0.083   1.492  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.365  -1.460   0.792  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.628  -0.857   2.292  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.503   1.088   2.192  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.872   1.018  -1.359  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.667   2.338   0.445  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.749   1.245   1.332  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.858  -0.074   2.184  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.302   1.622   2.168  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.163   2.061  -1.084  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.599   2.021  -0.535  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.339   2.691   0.475  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.348  -1.091   1.346  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.424   0.365   2.673  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.857   1.761   1.749  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.793   1.777   0.366  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.295   1.479   2.069  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.151  -0.966   1.671  1.00  0.00           H  
HETATM   64  H32 UNL     1       6.829  -1.865  -0.361  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.592  -2.373   0.909  1.00  0.00           H  
HETATM   66  H34 UNL     1       7.216  -1.835   1.368  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.697  -0.121   2.868  1.00  0.00           H  
HETATM   68  H36 UNL     1       7.372  -0.086   2.277  1.00  0.00           H  
HETATM   69  H37 UNL     1       6.412   1.406   2.107  1.00  0.00           H  
HETATM   70  H38 UNL     1       7.448   0.321  -0.585  1.00  0.00           H  
HETATM   71  H39 UNL     1       6.796   2.583  -0.566  1.00  0.00           H  
HETATM   72  H40 UNL     1       6.215   0.611  -2.476  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.019   1.657  -1.693  1.00  0.00           H  
HETATM   74  H42 UNL     1       3.884  -0.250  -2.538  1.00  0.00           H  
HETATM   75  H43 UNL     1       5.093  -1.406  -1.953  1.00  0.00           H  
HETATM   76  H44 UNL     1       2.911  -2.536   0.558  1.00  0.00           H  
HETATM   77  H45 UNL     1       2.980  -2.659  -1.286  1.00  0.00           H  
HETATM   78  H46 UNL     1       2.008   0.522  -2.326  1.00  0.00           H  
HETATM   79  H47 UNL     1       1.922  -1.213  -2.519  1.00  0.00           H  
HETATM   80  H48 UNL     1      -0.246   0.535  -2.402  1.00  0.00           H  
HETATM   81  H49 UNL     1      -0.311  -1.219  -2.405  1.00  0.00           H  
HETATM   82  H50 UNL     1      -0.402  -2.048   0.967  1.00  0.00           H  
HETATM   83  H51 UNL     1       0.243  -2.403  -0.637  1.00  0.00           H  
HETATM   84  H52 UNL     1      -1.480  -2.368  -0.431  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   10   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8    9
CONECT    7   43   44   45
CONECT    8   46   47   48
CONECT    9   49
CONECT   10   11   31   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   15   31
CONECT   14   55   56   57
CONECT   15   16   28   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   26   63
CONECT   19   20   21   22
CONECT   20   64   65   66
CONECT   21   67   68   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   28
CONECT   27   28   76   77
CONECT   28   29
CONECT   29   30   78   79
CONECT   30   31   80   81
CONECT   31   32
CONECT   32   82   83   84
END

HMDB0039752
     RDKit          3D
3beta-Cycloartane-3,25-diol
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.4843   -1.2496    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   -0.4435   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    0.4899   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -0.0534   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -0.6818   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122    0.2461    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031    1.3191   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319   -0.5507    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    0.8804    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.3343   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.2850    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    0.7681    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    0.4965    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.8452   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.1767    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.7610    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.0490    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.2747    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -0.2136    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -1.6356    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    0.3147    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.6431   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    1.9566    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    0.6766   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.4627   -1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -0.7048   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -2.0072   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.6493   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.3962   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.3430   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -0.3953   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -1.8200   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.4388    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -2.3050    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -0.8756    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.1430   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.1294   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.2805   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.7898   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340   -0.8317   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -1.1106   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9963   -1.5494   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314    2.1827   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6279    1.6575    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1445    0.8522   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9296    0.0830    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3655   -1.4598    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284   -0.8566    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    1.0883    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.0178   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.3382    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.2449    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.0742    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.6225    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    2.0605   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    2.0215   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    2.6907    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.0911    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.3648    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    1.7614    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.7772    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.4785    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.9656    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -1.8646   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -2.3730    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -1.8349    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971   -0.1214    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -0.0859    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    1.4055    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    0.3208   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    2.5831   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    0.6112   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    1.6573   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.2505   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.4060   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -2.5364    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -2.6589   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.5215   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.2126   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.5351   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.2193   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.0482    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.4026   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.3680   -0.4308 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 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
 31 10  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
 28 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Cycloartane-3,25-diol	Generator
3Β-cycloartane-3,25-diol	Generator

Chemical Formula

C₃₀H₅₂O₂

Average Molecular Weight

444.7327

Monoisotopic Molecular Weight

444.396730908

IUPAC Name

15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

26525-84-8

SMILES

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

InChI Identifier

InChI=1S/C30H52O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3

InChI Key

VUMUFIITBXMVIJ-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
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
25-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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: HMDB0039752)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0039752)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039752)

Source

Endogenous

Endogenous (HMDB: HMDB0039752)

Plant

Poaceae (HMDB: HMDB0039752)

Animal

Animal (HMDB: HMDB0039752)

Exogenous

Food

Food (HMDB: HMDB0039752)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0039752)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039752)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039752)

Lipid metabolism pathway (HMDB: HMDB0039752)

Cellular process

Cell signaling (HMDB: HMDB0039752)

Biochemical process

Lipid transport (HMDB: HMDB0039752)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039752)

Molecular messenger

Signaling molecule (HMDB: HMDB0039752)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039752)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.6e-05 g/L	ALOGPS
logP	6.07	ALOGPS
logP	6.48	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	18.53	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.02 m³·mol⁻¹	ChemAxon
Polarizability	56.31 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]+	202.168	31661259
DarkChem	[M-H]-	197.802	31661259
DeepCCS	[M-2H]-	252.516	30932474
DeepCCS	[M+Na]+	227.744	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	211.8	32859911
AllCCS	[M+HCOO]-	214.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-Cycloartane-3,25-diol	CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	2773.4	Standard polar	33892256
3beta-Cycloartane-3,25-diol	CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3450.5	Standard non polar	33892256
3beta-Cycloartane-3,25-diol	CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3587.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-Cycloartane-3,25-diol,1TMS,isomer #1	CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	3658.1	Semi standard non polar	33892256
3beta-Cycloartane-3,25-diol,1TMS,isomer #2	CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	3603.7	Semi standard non polar	33892256
3beta-Cycloartane-3,25-diol,2TMS,isomer #1	CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	3681.9	Semi standard non polar	33892256
3beta-Cycloartane-3,25-diol,1TBDMS,isomer #1	CC(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	3871.6	Semi standard non polar	33892256
3beta-Cycloartane-3,25-diol,1TBDMS,isomer #2	CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3825.4	Semi standard non polar	33892256
3beta-Cycloartane-3,25-diol,2TBDMS,isomer #1	CC(CCCC(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	4116.3	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-Cycloartane-3,25-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar0-5126900000-a7e71b03277f869feb0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Cycloartane-3,25-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4212390000-b3db2536fa5e00475a1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Cycloartane-3,25-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 - 3beta-Cycloartane-3,25-diol 10V, Positive-QTOF	splash10-056r-0001900000-2f8529a35929aad8f127	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 20V, Positive-QTOF	splash10-05r0-1008900000-a2e0869abd5363a4d9e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 40V, Positive-QTOF	splash10-0n2i-1029100000-86c62fa3b6472361137b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 10V, Negative-QTOF	splash10-0006-0000900000-940e45e8f109b24b4ca8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 20V, Negative-QTOF	splash10-002f-0001900000-57b0bf5a40c656c40c44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 40V, Negative-QTOF	splash10-056r-2003900000-a640ff594ba4340b53b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 10V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 20V, Negative-QTOF	splash10-0006-0000900000-9ee17dd2aa27c49000fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 40V, Negative-QTOF	splash10-0006-0000900000-a0a5f6312ce3f88636ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 10V, Positive-QTOF	splash10-03di-0902700000-9d47d2145b479c0dba86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 20V, Positive-QTOF	splash10-0zg0-9235100000-9b3f6108f53bc18890a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Cycloartane-3,25-diol 40V, Positive-QTOF	splash10-00pj-9364200000-0cefe1977e6acd267d6b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB019400

KNApSAcK ID

Not Available

Chemspider ID

491521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

565447

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1880061

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-Cycloartane-3,25-diol (HMDB0039752)

MOL for HMDB0039752 (3beta-Cycloartane-3,25-diol)

3D MOL for HMDB0039752 (3beta-Cycloartane-3,25-diol)

3D SDF for HMDB0039752 (3beta-Cycloartane-3,25-diol)

3D-SDF for HMDB0039752 (3beta-Cycloartane-3,25-diol)

PDB for HMDB0039752 (3beta-Cycloartane-3,25-diol)

3D PDB for HMDB0039752 (3beta-Cycloartane-3,25-diol)

SMILES for HMDB0039752 (3beta-Cycloartane-3,25-diol)

INCHI for HMDB0039752 (3beta-Cycloartane-3,25-diol)

Structure for HMDB0039752 (3beta-Cycloartane-3,25-diol)

3D Structure for HMDB0039752 (3beta-Cycloartane-3,25-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra