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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 13:30:12 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006846

Secondary Accession Numbers

HMDB06846

Metabolite Identification

Common Name

24-Methylenelophenol

Description

24-Methylenelophenol, also known as 4.alpha-methylepisterol or gramisterin, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, 24-methylenelophenol is considered to be a sterol lipid molecule. 24-Methylenelophenol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652309042000332D          

 34 37  0  0  0  0            999 V2000
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9997.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5519 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7635 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5537 9998.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 10  4  1  6  0  0  0
  9  5  1  1  0  0  0
 10 12  1  0  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
 11  1  1  1  0  0  0
 17 11  1  0  0  0  0
 14 18  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 32  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  3  1  6  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
 17 34  1  6  0  0  0
M  END

HMDB0006846
     RDKit          3D
24-Methylenelophenol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.3172   -1.8944   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.7578   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.3038   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.4379   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    0.2850    0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2300    1.7406    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.0992    1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6161    0.6639    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    1.1236    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.0125    1.6758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8444    0.1842    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.1944    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5710    0.0598    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3713   -1.0036   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2728    0.7752   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.8681    0.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3161   -1.4019   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8263   -0.0959    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    2.4083    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    2.0048    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.0687   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.1857    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.0081    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.4825    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.0776    3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.1096    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6174    1.6971    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9689    0.0559    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624   -0.9436   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.7422   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.3319   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4959   -1.9820   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -2.2693   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    1.2257   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.4107   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.5319   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.7216    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.9769   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.5087   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -2.1590    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0454    1.6497   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.7957    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.0234    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -0.0271    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204   -0.7885   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0885    1.7993   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv1652309042000332D          

 34 37  0  0  0  0            999 V2000
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9997.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10000.049910001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5537 9998.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  3  1  6  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
 17 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006846

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
RSMKYRDCCSNYFM-AAGDOFLISA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.46392242653589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
7.417235142333334

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.41419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006846
     RDKit          3D
24-Methylenelophenol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.3172   -1.8944   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.7578   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.3038   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.4379   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    0.2850    0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2300    1.7406    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.0992    1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6161    0.6639    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    1.1236    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.0125    1.6758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8444    0.1842    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.1944    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    1.3901    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    0.0598    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9796    0.1495    0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9062   -0.5378    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3720   -0.2465   -1.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9250    0.8289   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -1.0036   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -1.5300   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -0.3778   -0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2728    0.7752   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.8681    0.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3161   -1.4019   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -1.3736   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.0697    0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1846    1.0512   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843   -0.0789    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353   -0.7424    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    1.3545   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -2.3324   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -2.3837   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    0.7614   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.8436   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.0998   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.5382   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -0.0959    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    2.4083    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    2.0048    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.0687   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.1857    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.0081    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.4825    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.0776    3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.1096    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.9304    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    1.9223    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    2.1610    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    1.6971    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -0.6562    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    1.2436    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511   -1.5928    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9262   -0.5158    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    0.0559    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624   -0.9436   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.7422   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.3319   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -1.8840   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.9820   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -2.2693   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    1.2257   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.4107   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.5319   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.7216    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.9769   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.5087   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -2.1590    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -1.6562   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    0.6877   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    1.6497   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.7957    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.0234    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -0.0271    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204   -0.7885   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584   -1.7327    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.2463   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    1.9522    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    1.7993   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  2 28  1  0
 28 29  1  0
 28 30  1  0
 26  7  1  0
 26 10  1  0
 23 11  1  0
 21 14  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  1
 15 51  1  6
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8662.6338666.617   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6228668.943   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8666.6228664.313   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0    8661.3038661.210   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8658.6368662.754   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8662.6338661.985   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8661.3028665.841   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688665.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9688663.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3028662.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6308665.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6308663.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9648662.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2978663.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.2948668.166   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9608667.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.9608665.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2948665.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6278667.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278665.856   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0928665.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9978666.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0928667.872   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0928669.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4288670.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.7608669.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0968670.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.4328669.412   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8674.7648670.178   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4328667.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8672.0968671.718   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.7608670.178   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0    8669.4288668.638   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0    8663.9678664.316   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   10                                                            
CONECT    5    9                                                            
CONECT    6   12                                                            
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    5                                                  
CONECT   10    9    4   12                                                  
CONECT   11   12    7    1   17                                             
CONECT   12   11   13   10    6                                             
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   19                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   11   34                                             
CONECT   18   17   14   20                                                  
CONECT   19   20   23   15    2                                             
CONECT   20   19   21   18    3                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   33   19   22                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0006846
HETATM    1  C1  UNL     1       6.317  -1.894  -1.292  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.751  -0.758  -0.828  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.536  -0.304  -1.499  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.218  -0.438  -0.827  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.026   0.285   0.449  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.230   1.741   0.268  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.767  -0.099   1.162  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.616   0.664   2.430  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.141   1.124   2.453  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.466   0.012   1.676  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.844   0.184   1.219  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.610   1.194   1.600  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.013   1.390   1.154  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.571   0.060   0.635  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.980   0.149   0.228  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.906  -0.538   1.252  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.372  -0.246  -1.137  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.925   0.829  -1.883  1.00  0.00           O  
HETATM   19  C18 UNL     1      -5.371  -1.004  -1.946  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.218  -1.530  -1.170  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.577  -0.378  -0.416  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.273   0.775  -1.356  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.350  -0.868   0.302  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.316  -1.402  -0.637  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.090  -1.374  -0.189  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.469  -0.070   0.466  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.185   1.051  -0.440  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.484  -0.079   0.244  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.835  -0.742   0.523  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.873   1.354  -0.178  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.201  -2.332  -0.894  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.837  -2.384  -2.119  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.692   0.761  -1.869  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.411  -0.844  -2.508  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.457  -0.100  -1.607  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.050  -1.538  -0.635  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.826  -0.096   1.136  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.540   2.408   0.830  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.235   2.005   0.723  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.381   2.069  -0.799  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.918  -1.186   1.461  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.703   0.008   3.348  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.307   1.483   2.606  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.268   1.078   3.493  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.059   2.110   2.003  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.383  -0.930   2.277  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.192   1.922   2.277  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.118   2.161   0.375  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.617   1.697   2.028  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.472  -0.656   1.478  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.279   1.244   0.337  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.651  -1.593   1.383  1.00  0.00           H  
HETATM   53  H23 UNL     1      -7.926  -0.516   0.781  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.969   0.056   2.169  1.00  0.00           H  
HETATM   55  H25 UNL     1      -7.262  -0.944  -1.052  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.689   0.742  -2.835  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.027  -0.332  -2.776  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.818  -1.884  -2.497  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.496  -1.982  -1.869  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.535  -2.269  -0.434  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.216   1.226  -1.748  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.746   0.411  -2.259  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.625   1.532  -0.882  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.743  -1.722   0.963  1.00  0.00           H  
HETATM   65  H35 UNL     1      -1.431  -0.977  -1.667  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.594  -2.509  -0.769  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.205  -2.159   0.615  1.00  0.00           H  
HETATM   68  H38 UNL     1       0.733  -1.656  -1.046  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.428   0.688  -1.305  1.00  0.00           H  
HETATM   70  H40 UNL     1       1.045   1.650  -0.800  1.00  0.00           H  
HETATM   71  H41 UNL     1      -0.466   1.796   0.074  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.014   0.023   1.214  1.00  0.00           H  
HETATM   73  H43 UNL     1       8.406  -0.027   1.182  1.00  0.00           H  
HETATM   74  H44 UNL     1       8.420  -0.788  -0.414  1.00  0.00           H  
HETATM   75  H45 UNL     1       7.758  -1.733   0.958  1.00  0.00           H  
HETATM   76  H46 UNL     1       7.771   1.246  -0.819  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.149   1.952   0.695  1.00  0.00           H  
HETATM   78  H48 UNL     1       6.088   1.799  -0.812  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   28
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38   39   40
CONECT    7    8   26   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   26   46
CONECT   11   12   12   23
CONECT   12   13   47
CONECT   13   14   48   49
CONECT   14   15   21   50
CONECT   15   16   17   51
CONECT   16   52   53   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0006846
     RDKit          3D
24-Methylenelophenol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.3172   -1.8944   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.7578   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.3038   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.4379   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    0.2850    0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2300    1.7406    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.0992    1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6161    0.6639    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    1.1236    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.0125    1.6758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8444    0.1842    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.1944    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    1.3901    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    0.0598    0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9796    0.1495    0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9062   -0.5378    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3720   -0.2465   -1.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9250    0.8289   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -1.0036   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -1.5300   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -0.3778   -0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2728    0.7752   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.8681    0.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3161   -1.4019   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -1.3736   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.0697    0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1846    1.0512   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843   -0.0789    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353   -0.7424    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    1.3545   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -2.3324   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -2.3837   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    0.7614   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.8436   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.0998   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.5382   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -0.0959    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    2.4083    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    2.0048    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.0687   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.1857    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.0081    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.4825    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.0776    3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.1096    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.9304    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    1.9223    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    2.1610    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    1.6971    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -0.6562    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    1.2436    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511   -1.5928    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9262   -0.5158    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    0.0559    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624   -0.9436   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.7422   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.3319   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -1.8840   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.9820   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -2.2693   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    1.2257   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.4107   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.5319   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.7216    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.9769   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.5087   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -2.1590    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -1.6562   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    0.6877   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    1.6497   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.7957    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.0234    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -0.0271    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204   -0.7885   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584   -1.7327    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.2463   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    1.9522    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    1.7993   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  2 28  1  0
 28 29  1  0
 28 30  1  0
 26  7  1  0
 26 10  1  0
 23 11  1  0
 21 14  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  1
 15 51  1  6
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Methylene lophenol	ChEBI
4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol	ChEBI
4-a-Methyl-5-a-ergosta-7,24-dien-3-b-ol	Generator
4-Α-methyl-5-α-ergosta-7,24-dien-3-β-ol	Generator
(3beta,4alpha,5alpha)- 4-Methyl-ergosta-7,24(28)-dien-3-ol	HMDB
24-Methylene-lophenol	HMDB
4.alpha-methylepisterol	HMDB
4Alpha.-methyl-24-methylene-5alpha-cholest-7-en-3beta-ol	HMDB
4Alpha.-methyl-5alpha-ergosta-7,24(28)-dien-3beta.-ol	HMDB
Gramisterin	HMDB
Gramisterol	HMDB
4-Methyl-5-ergosta-7,24(24')-diene-3-ol	HMDB
(3beta,4alpha,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol	HMDB
(3Β,4α,5α)-4-methylergosta-7,24(28)-dien-3-ol	HMDB
4alpha-Methyl-24-methylene-5alpha-cholest-7-en-3beta-ol	HMDB
4alpha-Methylepisterol	HMDB
4Α-methyl-24-methylene-5α-cholest-7-en-3β-ol	HMDB
4Α-methylepisterol	HMDB
24-Methylenelophenol	MeSH

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.6908

Monoisotopic Molecular Weight

412.370516158

IUPAC Name

(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

1176-52-9

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C

InChI Identifier

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1

InChI Key

RSMKYRDCCSNYFM-AAGDOFLISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:29107 )
Ergosterols and C24-methyl derivatives (LMST01030100 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.99	ALOGPS
logP	7.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	129.41 m³·mol⁻¹	ChemAxon
Polarizability	53.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.332	31661259
DarkChem	[M-H]-	200.799	31661259
DeepCCS	[M-2H]-	247.048	30932474
DeepCCS	[M+Na]+	220.976	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	210.8	32859911
AllCCS	[M+Na]+	211.3	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.24 minutes	32390414
Predicted by Siyang on May 30, 2022	26.9716 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3758.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	821.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	322.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	315.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	645.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1152.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1183.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2026.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	743.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2226.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	708.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	612.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	749.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Methylenelophenol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	2794.3	Standard polar	33892256
24-Methylenelophenol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	3302.1	Standard non polar	33892256
24-Methylenelophenol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	3328.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Methylenelophenol,1TMS,isomer #1	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3396.9	Semi standard non polar	33892256
24-Methylenelophenol,1TBDMS,isomer #1	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3623.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenelophenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0019000000-09dafc9e00fc36729506	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenelophenol GC-MS (1 TMS) - 70eV, Positive	splash10-0avi-2003900000-dd3354b39f3532402729	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenelophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenelophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 10V, Positive-QTOF	splash10-03dj-1019400000-b4b299deff435bc8fcf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 20V, Positive-QTOF	splash10-03gj-5029100000-9a62b968595bcdbff239	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 40V, Positive-QTOF	splash10-001i-6059000000-364ed46f7bf6bd8b39d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 10V, Negative-QTOF	splash10-03di-0002900000-02f9c4807c829d504e2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 20V, Negative-QTOF	splash10-03di-0004900000-cb8bcbf4d9a655149a7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 40V, Negative-QTOF	splash10-000t-1009000000-101ce75f02d55e1359d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 10V, Positive-QTOF	splash10-03xs-0049400000-92fd5b925b9ac88017ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 20V, Positive-QTOF	splash10-0ar0-6139000000-565d813c41b7746b5e42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 40V, Positive-QTOF	splash10-0api-9841000000-3c157842f6173f62fa5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 20V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenelophenol 40V, Negative-QTOF	splash10-0a4i-0001900000-eeae5de0a364bd543d4a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283640

PDB ID

Not Available

ChEBI ID

29107

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

Enzymes

Enzyme Details

1. 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase

General function:: Involved in cholestenol delta-isomerase activity
Specific function:: Catalyzes the conversion of Delta(8)-sterols to their corresponding Delta(7)-isomers.
Gene Name:: EBP
Uniprot ID:: Q15125
Molecular weight:: 26352.615

Reactions

4alpha-Methylfecosterol → 24-Methylenelophenol	details

Showing metabocard for 24-Methylenelophenol (HMDB0006846)

MOL for HMDB0006846 (24-Methylenelophenol)

3D MOL for HMDB0006846 (24-Methylenelophenol)

3D SDF for HMDB0006846 (24-Methylenelophenol)

3D-SDF for HMDB0006846 (24-Methylenelophenol)

PDB for HMDB0006846 (24-Methylenelophenol)

3D PDB for HMDB0006846 (24-Methylenelophenol)

SMILES for HMDB0006846 (24-Methylenelophenol)

INCHI for HMDB0006846 (24-Methylenelophenol)

Structure for HMDB0006846 (24-Methylenelophenol)

3D Structure for HMDB0006846 (24-Methylenelophenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions