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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:13:17 UTC

Update Date

2021-09-24 02:13:17 UTC

HMDB ID

HMDB0303481

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methylenecycloartan-3-ol

Description

24-methylenecycloartan-3-ol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methylenecycloartan-3-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylenecycloartan-3-ol can be found in a number of food items such as oregon yampah, common persimmon, pineapple, and climbing bean, which makes 24-methylenecycloartan-3-ol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652309272007292D          

 35 39  0  0  0  0            999 V2000
 9999.9762 9998.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839110000.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.976210001.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.049910002.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 20  4  1  1  0  0  0
 21  1  1  6  0  0  0
 17 35  1  6  0  0  0
M  END

HMDB0303481
     RDKit          3D
24-Methylenecycloartan-3-ol
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.5757    0.0667   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.3402   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309272007292D          

 35 39  0  0  0  0            999 V2000
 9999.9762 9998.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839110000.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.263810000.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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10000.049910002.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8347 9997.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
  6 12  1  0  0  0  0
 10 12  1  0  0  0  0
 14 11  1  0  0  0  0
 11  5  1  1  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
  7 18  1  0  0  0  0
 12 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  1  0  0  0
 12  2  1  1  0  0  0
 10  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  6  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 20  4  1  1  0  0  0
 21  1  1  6  0  0  0
 17 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303481

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC(=C)C(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/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
BDHQMRXFDYJGII-UEBIAWITSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.664181224475705

> <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)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]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>
135.50929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303481
     RDKit          3D
24-Methylenecycloartan-3-ol
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.5757    0.0667   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.3402   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.4295    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.4098   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.2989    0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404   -3.1515    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.8532    0.8404 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9743   -0.8120    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.3892    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.3817    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6937   -0.8657    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.3308    0.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4663    1.5353    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    2.1312    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    1.1310    0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1074    1.6132   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    3.0449    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574    1.6463   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    0.7004    0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4105    1.1435    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -0.6762   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -1.1769    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.1845   -0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8664   -0.1747   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -0.6228   -0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8304   -2.0673   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -2.5877    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -1.5219    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7662   -1.2028   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.4358   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    2.4877    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    2.0626   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    0.6712   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -0.7074   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    0.3858    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.8659    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -2.0854   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.9149   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -3.1346   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -3.8986    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -3.7031    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -2.5341    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -2.7972    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.0837    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -0.4890    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.8255    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.0699    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.8430    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.7396    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.1456    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.7645   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.2693    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    1.2897    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    2.3347   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    3.0656    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.9761    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    3.3665    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    3.1905    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    3.6850   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    0.6799   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    1.9864   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    2.4232   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.6819    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8818    1.5319    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -0.6927   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6109   -1.3657    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -1.5274    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -2.0720   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.7041   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -1.0238   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -2.5894   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -2.4681    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.3222   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.1999    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -1.2658   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.0111   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.2274   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2083    1.0187    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    3.3517    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    2.1476    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    2.8439   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    1.3583   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    2.5530   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    2.8910   -1.1399 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  1
 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
 23 22  1  6
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
  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  6
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  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  6
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 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  1
 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                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.6228664.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338666.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368663.055   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8666.6228669.248   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8665.2928666.919   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8661.3028666.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.9688665.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.2948668.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.9608667.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.9608666.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2948665.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6308665.373   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9648663.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2978663.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8660.3308661.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.2768661.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.6448663.828   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8659.9618663.835   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.2958663.065   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278667.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6278666.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0928665.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.9978666.929   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0928668.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.0928669.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.4288670.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.7608669.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0968670.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4328669.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8674.7648670.481   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4328668.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8672.0968672.021   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8666.7608670.481   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0    8669.4288668.941   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0    8662.6258662.500   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   12   10                                                       
CONECT    3   18                                                            
CONECT    4   20                                                            
CONECT    5   11                                                            
CONECT    6    7   12                                                       
CONECT    7    6   18                                                       
CONECT    8    9   20                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12    2                                             
CONECT   11   10   14    5   21                                             
CONECT   12    6   10   17    2                                             
CONECT   13   14   17                                                       
CONECT   14   13   11                                                       
CONECT   15   19                                                            
CONECT   16   19                                                            
CONECT   17   19   12   13   35                                             
CONECT   18   19    7    3                                                  
CONECT   19   18   16   15   17                                             
CONECT   20   21   24    8    4                                             
CONECT   21   20   22   11    1                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   25   34   20   23                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33   25                                                            
CONECT   34   24                                                            
CONECT   35   17                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0303481
HETATM    1  C1  UNL     1       5.576   0.067  -2.208  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.602   0.340  -0.933  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.741  -0.430   0.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.879  -1.410  -0.673  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.024  -2.299   0.121  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.940  -3.152   1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.831  -1.853   0.840  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.974  -0.812   1.904  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.218   0.389   1.295  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.003  -0.382   0.881  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.694  -0.866   2.128  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.014   0.331   0.063  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.466   1.535   0.862  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.661   2.131   0.148  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.775   1.131   0.363  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.107   1.613  -0.104  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.276   3.045   0.395  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.257   1.646  -1.597  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.146   0.700   0.537  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.411   1.144   0.201  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.927  -0.676  -0.049  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.538  -1.177   0.126  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.471  -0.184  -0.261  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.866  -0.175  -1.590  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.084  -0.623  -0.318  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.830  -2.067  -0.176  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.492  -2.588   0.125  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.600  -1.522   0.096  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.766  -1.203  -1.361  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.491   1.436  -0.381  1.00  0.00           C  
HETATM   31  C30 UNL     1       5.675   2.488   0.310  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.249   2.063  -1.508  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.233   0.671  -2.868  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.960  -0.707  -2.621  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.171   0.386   0.547  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.411  -0.866   0.776  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.633  -2.085  -1.203  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.380  -0.915  -1.532  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.651  -3.135  -0.571  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.248  -3.899   1.509  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.633  -3.703   0.417  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.381  -2.534   1.828  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.520  -2.797   1.455  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.418  -1.084   2.856  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.931  -0.489   2.213  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.784   0.826   0.474  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.006   1.070   2.136  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.398  -1.843   2.493  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.808  -0.740   2.070  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.413  -0.146   2.957  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.534   0.764  -0.847  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.622   2.269   0.827  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.747   1.290   1.899  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.465   2.335  -0.904  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.938   3.066   0.677  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.844   0.976   1.467  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.334   3.366   0.377  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.855   3.190   1.392  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.726   3.685  -0.326  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.124   0.680  -2.089  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.290   1.986  -1.816  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.551   2.423  -1.976  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.957   0.682   1.622  1.00  0.00           H  
HETATM   64  H32 UNL     1      -7.882   1.532   0.995  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.276  -0.693  -1.109  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.611  -1.366   0.495  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.425  -1.527   1.174  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.405  -2.072  -0.516  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.522   0.704  -2.125  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.170  -1.024  -2.265  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.213  -2.589  -1.107  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.547  -2.468   0.605  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.148  -3.322  -0.673  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.449  -3.200   1.044  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.210  -1.266  -1.909  1.00  0.00           H  
HETATM   76  H44 UNL     1       1.362  -2.011  -1.823  1.00  0.00           H  
HETATM   77  H45 UNL     1       1.167  -0.227  -1.600  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.208   1.019   0.351  1.00  0.00           H  
HETATM   79  H47 UNL     1       6.333   3.352   0.504  1.00  0.00           H  
HETATM   80  H48 UNL     1       5.274   2.148   1.286  1.00  0.00           H  
HETATM   81  H49 UNL     1       4.863   2.844  -0.353  1.00  0.00           H  
HETATM   82  H50 UNL     1       7.936   1.358  -2.022  1.00  0.00           H  
HETATM   83  H51 UNL     1       6.519   2.553  -2.186  1.00  0.00           H  
HETATM   84  H52 UNL     1       7.899   2.891  -1.140  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

HMDB0303481
     RDKit          3D
24-Methylenecycloartan-3-ol
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.5757    0.0667   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.3402   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.4295    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.4098   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.2989    0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404   -3.1515    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.8532    0.8404 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9743   -0.8120    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.3892    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.3817    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6937   -0.8657    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.3308    0.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4663    1.5353    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    2.1312    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    1.1310    0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1074    1.6132   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    3.0449    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574    1.6463   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    0.7004    0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4105    1.1435    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -0.6762   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -1.1769    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.1845   -0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8664   -0.1747   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -0.6228   -0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8304   -2.0673   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -2.5877    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -1.5219    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7662   -1.2028   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.4358   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    2.4877    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    2.0626   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    0.6712   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -0.7074   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    0.3858    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.8659    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -2.0854   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.9149   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -3.1346   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -3.8986    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -3.7031    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -2.5341    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -2.7972    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.0837    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -0.4890    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.8255    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.0699    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.8430    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.7396    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.1456    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.7645   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.2693    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    1.2897    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    2.3347   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    3.0656    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.9761    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    3.3665    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    3.1905    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    3.6850   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    0.6799   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    1.9864   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    2.4232   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.6819    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8818    1.5319    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -0.6927   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6109   -1.3657    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -1.5274    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -2.0720   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.7041   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -1.0238   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -2.5894   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -2.4681    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.3222   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.1999    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -1.2658   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.0111   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.2274   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2083    1.0187    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    3.3517    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    2.1476    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    2.8439   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    1.3583   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    2.5530   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    2.8910   -1.1399 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  1
 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
 23 22  1  6
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
  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  6
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  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  6
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 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  1
 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
(3beta,9beta)-24-Methylene-9,19-cyclolanostan-3-ol	ChEBI
24(28)-Methylenecycloartanol	ChEBI
24-Methylene cycloartanol	ChEBI
24-Methylene-9beta,19-cyclo-lanostan-3beta-ol	ChEBI
24-Methylene-cycloartanol	ChEBI
24-Methylenecycloartan-3beta-ol	ChEBI
4alpha,4beta,14alpha-Trimethyl-9beta,19-cyclo-5alpha-ergost-24(24(1))-en-3beta-ol	Kegg
(3b,9b)-24-Methylene-9,19-cyclolanostan-3-ol	Generator
(3Β,9β)-24-methylene-9,19-cyclolanostan-3-ol	Generator
24-Methylene-9b,19-cyclo-lanostan-3b-ol	Generator
24-Methylene-9β,19-cyclo-lanostan-3β-ol	Generator
24-Methylenecycloartan-3b-ol	Generator
24-Methylenecycloartan-3β-ol	Generator
4a,4b,14a-Trimethyl-9b,19-cyclo-5a-ergost-24(24(1))-en-3b-ol	Generator
4Α,4β,14α-trimethyl-9β,19-cyclo-5α-ergost-24(24(1))-en-3β-ol	Generator
24-Methylenecycloartanol	ChEMBL, KEGG
(3beta)-24-Methylene-9,19-cyclolanostan-3-ol	PhytoBank
(3β)-24-Methylene-9,19-cyclolanostan-3-ol	PhytoBank
24-Methylencycloartan-3beta-ol	PhytoBank
24-Methylencycloartan-3β-ol	PhytoBank
24-Methylene-9,19-cyclolanostan-3beta-ol	PhytoBank
24-Methylene-9,19-cyclolanostan-3β-ol	PhytoBank
24-Methylidenecycloartanol	PhytoBank
3beta-Hydroxy-24-methylenecycloartane	PhytoBank
3β-Hydroxy-24-methylenecycloartane	PhytoBank
9,19-Cyclo-24-methylenelanostan-3beta-ol	PhytoBank
9,19-Cyclo-24-methylenelanostan-3β-ol	PhytoBank
24-Methylenecycloartenol	PhytoBank

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC(=C)C(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/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

InChI Key

BDHQMRXFDYJGII-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

triterpenoid (CHEBI:1307 )
Cycloartanols and derivatives (C08830 )
Cycloartane (C08830 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroid Biosynthesis (PathBank: SMP0121236)

Role

Biological role

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	6.52	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	56.66 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]+	216.621	32859911
AllCCS	[M+H-H2O]+	214.974	32859911
AllCCS	[M+Na]+	218.561	32859911
AllCCS	[M+NH4]+	218.13	32859911
AllCCS	[M-H]-	211.539	32859911
AllCCS	[M+Na-2H]-	213.904	32859911
AllCCS	[M+HCOO]-	216.659	32859911
DeepCCS	[M-2H]-	249.74	30932474
DeepCCS	[M+Na]+	223.622	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenecycloartan-3-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-7920100000-1b1e8b1948c5f53e3b9b	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 10V, Positive-QTOF	splash10-006x-1002900000-dc4ed5c79a069da3732a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 20V, Positive-QTOF	splash10-008i-5019300000-947794778cdfe71a9644	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 40V, Positive-QTOF	splash10-001i-9166200000-73426bc629015a0e8428	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-8f7e62e6454bfee79882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-ca977cb95b263608c3c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 40V, Negative-QTOF	splash10-00di-2004900000-60994fd38d57d5e18d6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 40V, Negative-QTOF	splash10-000i-0000900000-a884e492357f1761eea4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 10V, Positive-QTOF	splash10-001l-9115400000-32e71dc0bce1810b6695	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 20V, Positive-QTOF	splash10-0api-9113000000-b400f27bffc70c0a5115	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenecycloartan-3-ol 40V, Positive-QTOF	splash10-00lu-9251000000-df458928f3274672744d	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94204

PDB ID

Not Available

ChEBI ID

1307

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-Methylenecycloartan-3-ol (HMDB0303481)

MOL for HMDB0303481 (24-Methylenecycloartan-3-ol)

3D MOL for HMDB0303481 (24-Methylenecycloartan-3-ol)

3D SDF for HMDB0303481 (24-Methylenecycloartan-3-ol)

3D-SDF for HMDB0303481 (24-Methylenecycloartan-3-ol)

PDB for HMDB0303481 (24-Methylenecycloartan-3-ol)

3D PDB for HMDB0303481 (24-Methylenecycloartan-3-ol)

SMILES for HMDB0303481 (24-Methylenecycloartan-3-ol)

INCHI for HMDB0303481 (24-Methylenecycloartan-3-ol)

Structure for HMDB0303481 (24-Methylenecycloartan-3-ol)

3D Structure for HMDB0303481 (24-Methylenecycloartan-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra