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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:28:39 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037236

Secondary Accession Numbers

HMDB37236

Metabolite Identification

Common Name

3beta-24-Methylenecycloartan-3-ol

Description

3beta-24-Methylenecycloartan-3-ol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3beta-24-Methylenecycloartan-3-ol 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 05061309392D          

 32 36  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
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 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  0  0  0  0
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 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
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 29 25  1  0  0  0  0
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 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0037236
     RDKit          3D
3beta-24-Methylenecycloartan-3-ol
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.2760    2.2646   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 83  1  0
 32 84  1  0
M  END


  Mrv0541 05061309392D          

 32 36  0  0  0  0            999 V2000
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 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 29 15  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037236

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3

> <INCHI_KEY>
BDHQMRXFDYJGII-UHFFFAOYSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.5884070078318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
7.892615146

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321267

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.50929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037236
     RDKit          3D
3beta-24-Methylenecycloartan-3-ol
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.2760    2.2646   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    1.1040   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    0.1564   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.6809   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.2696   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -1.5034   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -0.4453    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.9663    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.7427    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.3952    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.0909    3.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.0314    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    1.3076    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.7729    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.6701    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    0.9950   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    1.4824    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    2.0654   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -0.2431   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -1.2675   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -0.6159   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.7435   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -0.6126   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.7672    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -1.0458    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.7347   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -2.2558    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.2664    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.1420    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.7386   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930   -0.6260   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956    1.8045   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739    2.9564   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    2.5387   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.7711   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.1520    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.6750   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    0.8675   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.3045   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -1.2598   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.9040   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -2.2422   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.7219    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.4261    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    1.6510    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.3557    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.6135    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.0158    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.3625    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -1.1645    3.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1493    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    2.1102    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.1693   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    2.5514    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    2.3164   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5462    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    0.8937    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964    2.5625    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2830    1.3006    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8863   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    2.1175   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    3.0363   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335    0.0518   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.5917   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    0.1627   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -1.5789   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.0122   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -1.7484   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -2.7674    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -1.6745    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -1.1770   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.6686   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -2.9263    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -2.9698   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -2.7958    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.8014    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.5388    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    0.6375    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.8141   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063   -1.4292   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3863   -0.6381   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    2.0279   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    2.6907   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055    1.4319   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
 25 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  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      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   27                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   29                                                            
CONECT    9   10   21                                                       
CONECT   10    9   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   15   23                                                       
CONECT   14   16   26                                                       
CONECT   15   13   29                                                       
CONECT   16   14   30                                                       
CONECT   17   18   28                                                       
CONECT   18   17   31                                                       
CONECT   19   30   31                                                       
CONECT   20    1    2   21                                                  
CONECT   21    3    9   20                                                  
CONECT   22    4   10   23                                                  
CONECT   23   13   22   28                                                  
CONECT   24   11   27   30                                                  
CONECT   25   12   29   31                                                  
CONECT   26   14   27   32                                                  
CONECT   27    5    6   24   26                                             
CONECT   28    7   17   23   29                                             
CONECT   29    8   15   25   28                                             
CONECT   30   16   19   24   31                                             
CONECT   31   18   19   25   30                                             
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0249618
HETATM    1  C1  UNL     1       6.594   0.934   2.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.302   0.475   0.883  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.905   0.720   0.358  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.318  -0.620   0.109  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.914  -0.682  -0.450  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.782  -2.265  -0.617  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.858  -0.373   0.549  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.955   0.947   1.268  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.501   1.067   1.817  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.218   0.830   0.563  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.107   1.998  -0.372  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.669   0.474   0.658  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.504   1.530   1.353  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.848   0.909   1.594  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.244  -0.132   0.596  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.749  -0.019   0.388  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.476  -0.179   1.704  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.134   1.266  -0.293  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.240  -1.151  -0.524  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.201  -2.373   0.096  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.468  -1.176  -1.814  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.999  -1.217  -1.573  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.594  -0.019  -0.743  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.179   1.257  -1.326  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.159   0.341  -0.756  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.284  -0.404  -1.684  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.208  -0.345  -1.424  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.458  -0.443   0.018  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.231  -1.669   0.589  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.292  -0.257   0.058  1.00  0.00           C  
HETATM   31  C30 UNL     1       8.623  -0.245   0.792  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.536   0.478  -1.258  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.832   1.461   2.644  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.598   0.782   2.518  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.091   1.238  -0.632  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.352   1.341   1.039  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.388  -1.237   1.056  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.039  -1.155  -0.574  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.875  -0.231  -1.414  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.810  -2.648   0.397  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.035  -2.553  -1.300  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.773  -2.590  -1.074  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.975  -1.146   1.369  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.537   0.861   2.221  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.127   1.823   0.679  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.358   0.305   2.582  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.385   2.106   2.153  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.872   2.235  -0.761  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.430   2.897   0.229  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.830   1.965  -1.215  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.898  -0.463   1.192  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.989   1.704   2.345  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.510   2.499   0.859  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.604   1.702   1.762  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.784   0.374   2.589  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.070  -1.165   0.967  1.00  0.00           H  
HETATM   57  H25 UNL     1      -7.522  -0.488   1.574  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.474   0.804   2.215  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.962  -0.912   2.362  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.767   1.313  -1.315  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.851   2.175   0.228  1.00  0.00           H  
HETATM   62  H30 UNL     1      -7.264   1.262  -0.322  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.295  -0.865  -0.790  1.00  0.00           H  
HETATM   64  H32 UNL     1      -7.128  -2.754   0.156  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.701  -0.345  -2.496  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.769  -2.106  -2.347  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.493  -1.179  -2.573  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.753  -2.135  -1.015  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.202   1.308  -2.451  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.536   2.169  -0.861  1.00  0.00           H  
HETATM   71  H39 UNL     1      -1.423   0.026  -2.721  1.00  0.00           H  
HETATM   72  H40 UNL     1      -1.622  -1.472  -1.829  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.547   0.636  -1.862  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.634  -1.108  -2.095  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.460  -2.525   0.449  1.00  0.00           H  
HETATM   76  H44 UNL     1      -1.157  -1.948   0.082  1.00  0.00           H  
HETATM   77  H45 UNL     1      -0.330  -1.596   1.714  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.015  -1.312  -0.095  1.00  0.00           H  
HETATM   79  H47 UNL     1       8.542  -0.847   1.718  1.00  0.00           H  
HETATM   80  H48 UNL     1       9.433  -0.691   0.170  1.00  0.00           H  
HETATM   81  H49 UNL     1       8.944   0.804   0.986  1.00  0.00           H  
HETATM   82  H50 UNL     1       8.620   0.513  -1.512  1.00  0.00           H  
HETATM   83  H51 UNL     1       7.196   1.522  -1.092  1.00  0.00           H  
HETATM   84  H52 UNL     1       6.984  -0.015  -2.079  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   30
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    7   39
CONECT    6   40   41   42
CONECT    7    8   28   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   12   28
CONECT   11   48   49   50
CONECT   12   13   25   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   23   56
CONECT   16   17   18   19
CONECT   17   57   58   59
CONECT   18   60   61   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   25   69   70
CONECT   25   26
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0037236
     RDKit          3D
3beta-24-Methylenecycloartan-3-ol
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.2760    2.2646   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    1.1040   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    0.1564   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.6809   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.2696   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -1.5034   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -0.4453    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.9663    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.7427    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.3952    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.0909    3.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.0314    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    1.3076    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.7729    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.6701    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    0.9950   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    1.4824    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    2.0654   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -0.2431   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -1.2675   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -0.6159   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.7435   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -0.6126   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.7672    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -1.0458    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.7347   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -2.2558    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.2664    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.1420    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.7386   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930   -0.6260   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956    1.8045   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739    2.9564   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    2.5387   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.7711   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.1520    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.6750   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    0.8675   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.3045   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -1.2598   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -1.9040   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -2.2422   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.7219    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.4261    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    1.6510    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.3557    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.6135    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.0158    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.3625    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -1.1645    3.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1493    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    2.1102    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.1693   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    2.5514    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    2.3164   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5462    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    0.8937    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964    2.5625    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2830    1.3006    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8863   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    2.1175   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    3.0363   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335    0.0518   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.5917   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    0.1627   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -1.5789   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.0122   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -1.7484   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -2.7674    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -1.6745    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -1.1770   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.6686   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -2.9263    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -2.9698   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -2.7958    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.8014    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.5388    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    0.6375    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.8141   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063   -1.4292   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3863   -0.6381   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    2.0279   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    2.6907   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055    1.4319   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
 25 23  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 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-24-Methylenecycloartan-3-ol	Generator
3Β-24-methylenecycloartan-3-ol	Generator

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3

InChI Key

BDHQMRXFDYJGII-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: HMDB0037236)
Cell membrane (HMDB: HMDB0037236)

Biofluid or Excreta

Urine (HMDB: HMDB0037236)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037236)

Cellular substructure

Extracellular (HMDB: HMDB0037236)
Membrane (HMDB: HMDB0037236)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037236)

Source

Endogenous

Endogenous (HMDB: HMDB0037236)

Animal

Animal (HMDB: HMDB0037236)

Exogenous

Food

Food (HMDB: HMDB0037236)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037236)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037236)

Cellular process

Cell signaling (HMDB: HMDB0037236)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037236)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037236)

Nutrient

Nutrient (HMDB: HMDB0037236)

Molecular messenger

Signaling molecule (HMDB: HMDB0037236)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037236)

Emulsifier (HMDB: HMDB0037236)

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	0.00013 g/L	ALOGPS
logP	6.52	ALOGPS
logP	7.89	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.51 m³·mol⁻¹	ChemAxon
Polarizability	56.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.604	31661259
DarkChem	[M-H]-	197.819	31661259
DeepCCS	[M-2H]-	251.544	30932474
DeepCCS	[M+Na]+	226.772	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-24-Methylenecycloartan-3-ol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	2660.3	Standard polar	33892256
3beta-24-Methylenecycloartan-3-ol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3346.9	Standard non polar	33892256
3beta-24-Methylenecycloartan-3-ol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3497.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-24-Methylenecycloartan-3-ol,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)C(C)C	3523.6	Semi standard non polar	33892256
3beta-24-Methylenecycloartan-3-ol,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(C)C	3745.9	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-24-Methylenecycloartan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3125900000-dff72e7c813260c4171a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenecycloartan-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-4011900000-51b4e5671ec58c81db85	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenecycloartan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenecycloartan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenecycloartan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-24-Methylenecycloartan-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 10V, Positive-QTOF	splash10-006x-1002900000-052cb5239d8ff32f9f7e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 20V, Positive-QTOF	splash10-008i-5019400000-1fb16dfd69a84d57cd73	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 40V, Positive-QTOF	splash10-003r-9166300000-25a65ae8d64cbda1206e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 10V, Positive-QTOF	splash10-006x-1002900000-052cb5239d8ff32f9f7e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 20V, Positive-QTOF	splash10-008i-5019400000-1fb16dfd69a84d57cd73	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 40V, Positive-QTOF	splash10-003r-9166300000-25a65ae8d64cbda1206e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-7503333be3efa44bd7f7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-f10181d4ef7e0b85c46e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 40V, Negative-QTOF	splash10-05fr-2005900000-fad6f5427b53c1c717c2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-7503333be3efa44bd7f7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-f10181d4ef7e0b85c46e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 40V, Negative-QTOF	splash10-05fr-2005900000-fad6f5427b53c1c717c2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 10V, Positive-QTOF	splash10-001i-9001100000-ab673dc1e190f51ce80e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 20V, Positive-QTOF	splash10-0a59-9011000000-4d6761164f87b717d95a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 40V, Positive-QTOF	splash10-05o3-9310000000-4c10ba1c4edd8d069f24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-24-Methylenecycloartan-3-ol 40V, Negative-QTOF	splash10-000i-0002900000-72646ed24bad839f88b0	2021-09-25	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

FDB016243

KNApSAcK ID

Not Available

Chemspider ID

473663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

544165

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-24-Methylenecycloartan-3-ol (HMDB0037236)

MOL for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

3D MOL for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

3D SDF for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

3D-SDF for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

PDB for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

3D PDB for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

SMILES for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

INCHI for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

Structure for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

3D Structure for HMDB0037236 (3beta-24-Methylenecycloartan-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra