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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:03:10 UTC

Update Date

2021-09-23 22:03:11 UTC

HMDB ID

HMDB0302950

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methylcycloartenol

Description

24-methylcycloartenol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methylcycloartenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylcycloartenol can be found in black elderberry and common grape, which makes 24-methylcycloartenol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212332D          

 34 38  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  1  0  0  0
 24 32  1  0  0  0  0
 10 33  1  1  0  0  0
  5 34  1  6  0  0  0
 13 22  1  1  0  0  0
M  END

HMDB0302950
     RDKit          3D
24-Methylcycloartenol
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.3870    2.1758    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.5661    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    2.4442    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.3577    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -0.3740    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -0.3600    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.6850    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.7063   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3955   -3.1744   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -0.8258   -0.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3333   -0.9222   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.2858   -2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0202   -1.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5119    1.4463   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.2016   -1.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7207    1.0272   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.6847   -2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    0.9116   -0.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2916    0.6415   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -0.8154   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312    1.3293   -2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    1.1749    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8957   -0.3764    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0236    2.1161    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4908    1.7419   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6716    1.9834   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -1.2483   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 78  1  0
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 30 80  1  0
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 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END


  Mrv0541 02241212332D          

 34 38  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0793    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  1  0  0  0
 24 32  1  0  0  0  0
 10 33  1  1  0  0  0
  5 34  1  6  0  0  0
 13 22  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302950

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(C)=C(C)C)CC[C@H](O)C3(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/h22-26,32H,9-19H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
CIBNJPPYSPYHDB-UEBIAWITSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.77924167729668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.7910236510000015

> <ALOGPS_LOGS>
-6.56

> <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>
136.3152

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302950
     RDKit          3D
24-Methylcycloartenol
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.3870    2.1758    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.5661    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    2.4442    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.3577    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -0.3740    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -0.3600    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.6850    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.7063   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3955   -3.1744   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -0.8258   -0.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3333   -0.9222   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.2858   -2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0202   -1.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5119    1.4463   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.2016   -1.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7207    1.0272   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.6847   -2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    0.9116   -0.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2916    0.6415   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -0.8154   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312    1.3293   -2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    1.1749    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8090    0.2836    1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    1.5877    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    0.5421    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.1037    0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9889   -1.3602    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.3450    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8957   -0.3764    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.4516    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.9546   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5254   -2.3579   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    1.3821    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    2.7416   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    2.8569    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.7104   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    3.4214    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    2.1161    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -1.2953    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -0.6815    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    0.2294    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.6159    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.2615    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -2.2378    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -2.2786    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.3797   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -3.5831   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -3.3917   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -3.7498    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.2014   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.2831   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.9528   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    0.6544   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.9659   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.7450    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.0675   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.7419   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.0241   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.9352   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.1043   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.3292   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    1.4800   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    1.9834   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -1.2483   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -1.4111   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -0.8558   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.6803   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    2.3621   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0314    1.2721   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    2.0882    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187    0.5763    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    1.6389    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    2.6033    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.9421    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.3288    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.9064   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.9910    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.2512    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    0.5125    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -1.0028    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    0.6038    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -2.9466    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -2.8951   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.4066   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 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
 26 25  1  1
 26 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 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
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 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  6
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  1
 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  6
 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

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      -6.016  -0.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.349  -0.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.349  -2.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.016  -3.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.682  -2.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.682  -0.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.348  -0.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.348  -3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.015  -2.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.015  -0.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.015   2.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.348   1.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.653   2.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.681   1.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.681  -0.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.986  -0.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.986   1.415   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.683  -3.205   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.682   0.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.681   2.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.986   4.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.653   3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.320   3.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.654   4.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.987   3.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.321   4.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.987   2.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.681   4.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.105  -4.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.246  -4.538   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.681  -1.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.654   6.035   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -2.015   0.645   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.682  -3.975   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8   34                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10   19                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15   33                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6    7                                                       
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   21   28   13                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   15                                                            
CONECT   32   24                                                            
CONECT   33   10                                                            
CONECT   34    5                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0302950
HETATM    1  C1  UNL     1       6.387   2.176   0.503  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.097   1.566   1.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.923   2.444   0.969  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.180   0.358   1.503  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.475  -0.374   1.507  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.995  -0.360   2.034  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.777  -1.685   1.387  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.525  -1.706  -0.086  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.395  -3.174  -0.438  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.446  -0.826  -0.556  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.333  -0.922  -2.111  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.010  -0.286  -2.450  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.341   0.020  -1.169  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.512   1.446  -0.746  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.161  -0.202  -1.194  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.721   1.027  -1.943  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.196   0.685  -2.135  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.815   0.912  -0.775  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.292   0.641  -0.809  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.636  -0.815  -0.927  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.931   1.329  -2.023  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.889   1.175   0.474  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.809   0.284   1.023  1.00  0.00           O  
HETATM   24  C23 UNL     1      -4.841   1.588   1.464  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.749   0.542   1.616  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.168   0.104   0.308  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.989  -1.360   0.154  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.795  -0.345   0.132  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.896  -0.376   1.305  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.565  -0.452   1.117  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.048  -0.955  -0.204  1.00  0.00           C  
HETATM   32  C31 UNL     1       0.525  -2.358  -0.411  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.123   1.382   0.267  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.115   2.742  -0.405  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.832   2.857   1.228  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.648   2.710  -0.076  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.203   3.421   1.436  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.024   2.116   1.474  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.431  -1.295   2.155  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.801  -0.681   0.494  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.305   0.229   1.938  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.299  -0.616   3.108  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.109   0.262   2.150  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.008  -2.238   1.968  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.725  -2.279   1.630  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.462  -1.380  -0.587  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.423  -3.583  -0.137  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.392  -3.392  -1.516  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.730  -3.750   0.195  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.818   0.201  -0.398  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.123  -0.283  -2.570  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.404  -1.953  -2.431  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.125   0.654  -3.029  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.410  -0.966  -3.084  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.218   1.745   0.013  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.298   2.067  -1.667  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.491   1.742  -0.414  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.451  -1.024  -1.915  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.704   1.935  -1.351  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.289   1.104  -2.948  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.333  -0.329  -2.519  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.605   1.480  -2.804  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.672   1.983  -0.533  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.213  -1.248  -1.870  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.444  -1.411  -0.036  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.753  -0.856  -1.090  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.665   0.680  -2.899  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.562   2.362  -2.130  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.031   1.272  -1.920  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.465   2.088   0.208  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.019   0.576   1.942  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.349   1.639   2.468  1.00  0.00           H  
HETATM   73  H41 UNL     1      -4.435   2.603   1.287  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.051   0.942   2.348  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.258  -0.329   2.127  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.190  -1.906  -0.764  1.00  0.00           H  
HETATM   77  H45 UNL     1      -3.029  -1.991   1.067  1.00  0.00           H  
HETATM   78  H46 UNL     1      -1.192  -1.251   1.953  1.00  0.00           H  
HETATM   79  H47 UNL     1      -1.121   0.513   1.966  1.00  0.00           H  
HETATM   80  H48 UNL     1       1.070  -1.003   1.928  1.00  0.00           H  
HETATM   81  H49 UNL     1       0.976   0.604   1.196  1.00  0.00           H  
HETATM   82  H50 UNL     1       0.511  -2.947   0.532  1.00  0.00           H  
HETATM   83  H51 UNL     1       1.067  -2.895  -1.247  1.00  0.00           H  
HETATM   84  H52 UNL     1      -0.518  -2.407  -0.781  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5    6
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   46
CONECT    9   47   48   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

HMDB0302950
     RDKit          3D
24-Methylcycloartenol
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.3870    2.1758    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.5661    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    2.4442    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.3577    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -0.3740    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -0.3600    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.6850    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.7063   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3955   -3.1744   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -0.8258   -0.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3333   -0.9222   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.2858   -2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0202   -1.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5119    1.4463   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.2016   -1.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7207    1.0272   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.6847   -2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    0.9116   -0.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2916    0.6415   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -0.8154   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312    1.3293   -2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    1.1749    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8090    0.2836    1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    1.5877    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    0.5421    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.1037    0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9889   -1.3602    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.3450    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8957   -0.3764    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.4516    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.9546   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5254   -2.3579   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    1.3821    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    2.7416   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    2.8569    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.7104   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    3.4214    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    2.1161    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -1.2953    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -0.6815    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    0.2294    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.6159    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.2615    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -2.2378    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -2.2786    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.3797   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -3.5831   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -3.3917   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -3.7498    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.2014   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.2831   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.9528   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    0.6544   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.9659   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.7450    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.0675   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.7419   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.0241   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.9352   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.1043   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -0.3292   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    1.4800   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    1.9834   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -1.2483   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -1.4111   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -0.8558   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.6803   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    2.3621   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0314    1.2721   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    2.0882    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187    0.5763    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    1.6389    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    2.6033    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.9421    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.3288    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.9064   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.9910    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.2512    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    0.5125    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -1.0028    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    0.6038    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -2.9466    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -2.8951   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.4066   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 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
 26 25  1  1
 26 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 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
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 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  6
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  1
 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  6
 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

Not Available

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(C)=C(C)C)CC[C@H](O)C3(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/h22-26,32H,9-19H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

InChI Key

CIBNJPPYSPYHDB-UEBIAWITSA-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
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
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

Not Available

Common grape (FooDB: FOOD00204)
Black elderberry (FooDB: FOOD00166)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.4	ALOGPS
logP	7.79	ChemAxon
logS	-6.6	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	4	ChemAxon
Refractivity	136.32 m³·mol⁻¹	ChemAxon
Polarizability	56.78 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
AllCCS	[M+H]+	217.255	32859911
AllCCS	[M+H-H2O]+	215.593	32859911
AllCCS	[M+Na]+	219.214	32859911
AllCCS	[M+NH4]+	218.779	32859911
AllCCS	[M-H]-	215.056	32859911
AllCCS	[M+Na-2H]-	217.323	32859911
AllCCS	[M+HCOO]-	219.973	32859911
DeepCCS	[M-2H]-	247.916	30932474
DeepCCS	[M+Na]+	221.838	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 10V, Positive-QTOF	splash10-00dl-1004900000-8235ce5837bf510372ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 20V, Positive-QTOF	splash10-001i-4019300000-aa3e390389e5806af8ca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 40V, Positive-QTOF	splash10-001i-9176200000-df6f0e7ddeab81f1bdd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 10V, Negative-QTOF	splash10-000i-0000900000-f38bb8c73bac310258ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 20V, Negative-QTOF	splash10-000i-0000900000-2531bf3c1bf1a9a27e9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 40V, Negative-QTOF	splash10-05fr-2004900000-cd149b69075b269ad888	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 10V, Positive-QTOF	splash10-00lv-9106300000-9c62f7b413720dd214c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 20V, Positive-QTOF	splash10-00lr-9122000000-9a84e3db9aeec443d981	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 40V, Positive-QTOF	splash10-01qc-9300000000-39db57cca7f1274af8f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 20V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloartenol 40V, Negative-QTOF	splash10-000i-0001900000-a8c0fada13b3ebc552b6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007020

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13920164

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

Not Available

Showing metabocard for 24-Methylcycloartenol (HMDB0302950)

MOL for HMDB0302950 (24-Methylcycloartenol)

3D MOL for HMDB0302950 (24-Methylcycloartenol)

3D SDF for HMDB0302950 (24-Methylcycloartenol)

3D-SDF for HMDB0302950 (24-Methylcycloartenol)

PDB for HMDB0302950 (24-Methylcycloartenol)

3D PDB for HMDB0302950 (24-Methylcycloartenol)

SMILES for HMDB0302950 (24-Methylcycloartenol)

INCHI for HMDB0302950 (24-Methylcycloartenol)

Structure for HMDB0302950 (24-Methylcycloartenol)

3D Structure for HMDB0302950 (24-Methylcycloartenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra