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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:38:16 UTC

Update Date

2021-09-23 20:38:16 UTC

HMDB ID

HMDB0302781

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(24S)-24-Methyl-25-dehydrocholesterol

Description

(24s)-24-methyl-25-dehydrocholesterol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, (24s)-24-methyl-25-dehydrocholesterol is considered to be a sterol lipid molecule (24s)-24-methyl-25-dehydrocholesterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (24s)-24-methyl-25-dehydrocholesterol can be found in french plantain, which makes (24s)-24-methyl-25-dehydrocholesterol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212322D          

 32 35  0  0  1  0            999 V2000
    2.6741    5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    4.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    5.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1030    5.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1030    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    5.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8175    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    6.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    6.2871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    5.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9608    5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    5.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    7.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    7.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6753    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.9371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1043    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    5.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  7 29  1  6  0  0  0
 10 30  1  1  0  0  0
 15 31  1  6  0  0  0
 13 22  1  1  0  0  0
 24 32  1  1  0  0  0
M  END

HMDB0302781
     RDKit          3D
(24S)-24-Methyl-25-dehydrocholesterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    6.5065    1.9342    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    1.2141    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.2748   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    0.2498    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4633    0.9313   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.2754    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.5687    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.6104   -0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3270   -1.1931   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -1.2485   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065   -2.6797   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.8886    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.5671   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3539   -1.2548    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294   -2.0605   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -1.2805   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -0.0918   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    0.5858   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.6019   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3347    0.9146    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    2.5398    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.0827    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    0.5899    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4267    0.0657    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    0.2239   -0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5701    1.1103    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.7735   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.6239    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1423   -0.8019    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    2.6101    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    1.9497    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8655    1.3795    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -0.6894   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.3474   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.1859   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.7475   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.3960    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.1809    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6637    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.3273    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.4676   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1388   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -1.6189   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.5627   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.2068   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -3.3201   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.9861    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -3.6662   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -3.1936    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -1.4664   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.5412    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -2.9390   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.4915   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.7581   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383    1.0988   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -0.1173   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    2.2145   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    0.5402    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131    3.5465   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.7500    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    2.5103    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    2.4015   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -0.1332    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.8561    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5111    0.3782   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2824    0.9295   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.0208    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7418   -1.6718    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
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 18 19  1  0
 19 20  1  0
 19 21  1  0
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 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv0541 02241212322D          

 32 35  0  0  1  0            999 V2000
    2.6741    5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    4.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    5.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1030    5.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1030    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    5.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8175    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    6.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    6.2871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    5.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9608    5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    5.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    7.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    7.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6753    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.9371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1043    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    5.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
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  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  7 29  1  6  0  0  0
 10 30  1  1  0  0  0
 15 31  1  6  0  0  0
 13 22  1  1  0  0  0
 24 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302781

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
IBAFJAONJZIYIT-PODYLUTMSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.30310895321575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302781
     RDKit          3D
(24S)-24-Methyl-25-dehydrocholesterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    6.5065    1.9342    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    1.2141    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.2748   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    0.2498    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4633    0.9313   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.2754    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.5687    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.6104   -0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3270   -1.1931   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -1.2485   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065   -2.6797   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.8886    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.5671   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3539   -1.2548    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294   -2.0605   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -1.2805   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -0.0918   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    0.5858   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.6019   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3347    0.9146    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    2.5398    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.0827    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    0.5899    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4267    0.0657    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    0.2239   -0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5701    1.1103    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.7735   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.6239    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1423   -0.8019    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    2.6101    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    1.9497    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    0.4020   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1840   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655    1.3795    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -0.6894   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.3474   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.1859   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.7475   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.3960    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.1809    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6637    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.3273    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.4676   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1388   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -1.6189   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.5627   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.2068   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -3.3201   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.9861    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -3.6662   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -3.1936    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -1.4664   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.5412    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -2.9390   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.4915   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.7581   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383    1.0988   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -0.1173   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    2.2145   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    0.5402    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131    3.5465   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.7500    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    2.5103    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    2.4015   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -0.1332    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.8561    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -0.8780    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.3782   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    1.0457    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    2.1564    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.4617    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    0.9295   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.0208    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.1526    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -1.6718    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  6
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  6
 14 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.992  10.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.658   9.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.658   7.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.992   7.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.325   7.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.325   9.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.659  10.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.659   7.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.993   7.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.993   9.426   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.993  12.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.659  11.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.660  12.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.326  11.736   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.326  10.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.993  10.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.993  11.736   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.324   7.116   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.325  10.966   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.326  13.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.994  14.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.660  14.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.327  14.046   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.661  14.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.995  14.046   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.328  14.816   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.995  12.506   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.326  14.816   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.659   8.656   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.993  10.966   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.326   8.656   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      15.661  16.356   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10   29                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15   30                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   21   28   13                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    7                                                            
CONECT   30   10                                                            
CONECT   31   15                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0302781
HETATM    1  C1  UNL     1       6.506   1.934   1.705  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.711   1.214   0.651  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.010   1.275  -0.059  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.673   0.250   0.061  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.463   0.931  -1.323  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.479   0.275   0.908  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.293  -0.569   0.767  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.542  -0.610  -0.455  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.327  -1.193  -1.602  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.211  -1.249  -0.468  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.106  -2.680  -0.094  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.405  -2.889   0.135  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.997  -1.567  -0.243  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.354  -1.255   0.216  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.329  -2.060  -0.616  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.482  -1.280  -1.116  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.830  -0.092  -0.720  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.001   0.586  -1.295  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.570   1.602  -0.367  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.335   0.915   0.593  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.596   2.540   0.256  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.172   2.083   0.219  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.027   0.590   0.321  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.427   0.066   1.673  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.594   0.224  -0.015  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.570   1.110   0.596  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.226   0.774  -0.068  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.100  -0.624   0.291  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.142  -0.802   1.779  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.287   2.610   2.107  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.595   1.950   2.262  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.110   0.402  -0.706  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.062   2.184  -0.697  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.866   1.379   0.648  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.184  -0.689  -0.097  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.455   1.347  -1.413  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.661   0.186  -2.100  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.239   1.748  -1.472  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.171   1.396   0.949  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.883   0.181   1.993  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.595  -1.664   1.052  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.656  -0.327   1.690  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.344   0.468  -0.785  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.789  -2.139  -1.955  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.311  -1.619  -1.259  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.399  -0.563  -2.487  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.877  -1.207  -1.557  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.407  -3.320  -0.961  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.691  -2.986   0.779  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.802  -3.666  -0.546  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.601  -3.194   1.171  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.945  -1.466  -1.343  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.577  -1.541   1.266  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.730  -2.939  -0.069  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.825  -2.491  -1.524  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.084  -1.758  -1.886  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.638   1.099  -2.235  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.822  -0.117  -1.558  1.00  0.00           H  
HETATM   59  H30 UNL     1      -7.311   2.214  -0.950  1.00  0.00           H  
HETATM   60  H31 UNL     1      -8.109   0.540   0.120  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.613   3.547  -0.259  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.878   2.750   1.316  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.657   2.510   1.107  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.727   2.401  -0.739  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.550  -0.133   2.341  1.00  0.00           H  
HETATM   66  H37 UNL     1      -5.083   0.856   2.136  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.988  -0.878   1.539  1.00  0.00           H  
HETATM   68  H39 UNL     1      -2.511   0.378  -1.133  1.00  0.00           H  
HETATM   69  H40 UNL     1      -1.461   1.046   1.677  1.00  0.00           H  
HETATM   70  H41 UNL     1      -1.828   2.156   0.335  1.00  0.00           H  
HETATM   71  H42 UNL     1       0.512   1.462   0.369  1.00  0.00           H  
HETATM   72  H43 UNL     1      -0.282   0.929  -1.160  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.879  -1.021   2.217  1.00  0.00           H  
HETATM   74  H45 UNL     1       0.419   0.153   2.316  1.00  0.00           H  
HETATM   75  H46 UNL     1       0.742  -1.672   2.105  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5    6   35
CONECT    5   36   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   28   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   28   52
CONECT   14   15   25   53
CONECT   15   16   54   55
CONECT   16   17   17   56
CONECT   17   18   23
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0302781
     RDKit          3D
(24S)-24-Methyl-25-dehydrocholesterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    6.5065    1.9342    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    1.2141    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.2748   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    0.2498    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4633    0.9313   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.2754    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.5687    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.6104   -0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3270   -1.1931   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -1.2485   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065   -2.6797   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.8886    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.5671   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3539   -1.2548    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294   -2.0605   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -1.2805   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -0.0918   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    0.5858   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.6019   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3347    0.9146    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    2.5398    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    2.0827    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    0.5899    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4267    0.0657    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    0.2239   -0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5701    1.1103    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.7735   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.6239    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1423   -0.8019    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    2.6101    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    1.9497    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    0.4020   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1840   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655    1.3795    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -0.6894   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.3474   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.1859   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.7475   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.3960    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.1809    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6637    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.3273    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.4676   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.1388   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -1.6189   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.5627   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.2068   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -3.3201   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.9861    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -3.6662   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -3.1936    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -1.4664   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.5412    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -2.9390   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.4915   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.7581   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383    1.0988   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -0.1173   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    2.2145   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    0.5402    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131    3.5465   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.7500    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    2.5103    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    2.4015   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -0.1332    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.8561    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -0.8780    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.3782   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    1.0457    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    2.1564    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.4617    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    0.9295   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.0208    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.1526    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -1.6718    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  6
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  6
 14 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.6642

Monoisotopic Molecular Weight

398.354866094

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

IBAFJAONJZIYIT-PODYLUTMSA-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
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Ergosterols and C24-methyl derivatives (LMST01030111 )

Ontology

Not Available

French plantain (FooDB: FOOD00436)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.81	ALOGPS
logP	7.05	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	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	124.94 m³·mol⁻¹	ChemAxon
Polarizability	51.3 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
AllCCS	[M+H]+	206.47	32859911
AllCCS	[M+H-H2O]+	204.379	32859911
AllCCS	[M+Na]+	208.943	32859911
AllCCS	[M+NH4]+	208.393	32859911
AllCCS	[M-H]-	206.082	32859911
AllCCS	[M+Na-2H]-	207.878	32859911
AllCCS	[M+HCOO]-	210.012	32859911
DeepCCS	[M-2H]-	244.783	30932474
DeepCCS	[M+Na]+	220.037	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 10V, Positive-QTOF	splash10-001j-0019000000-a8dfcee83c4510aa46c9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 20V, Positive-QTOF	splash10-001j-5159000000-e3a277da5f7dc3e475ca	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 40V, Positive-QTOF	splash10-001i-8094000000-e97f370a796356c108ff	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 10V, Negative-QTOF	splash10-0002-0009000000-bd4ac80b216c43382192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 20V, Negative-QTOF	splash10-0002-0009000000-47e521f7505c80358c7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 40V, Negative-QTOF	splash10-001i-2019000000-6e5869e3c8ad3c5313f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 10V, Positive-QTOF	splash10-0002-0019000000-bc2c86404eb6aeab0037	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 20V, Positive-QTOF	splash10-0a59-9275000000-7f5d3d204ad339bb6a75	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 40V, Positive-QTOF	splash10-053r-9411000000-255cf69c244a8434cf6d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 10V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 20V, Negative-QTOF	splash10-0002-0009000000-522da4de1044d2cf2a80	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24S)-24-Methyl-25-dehydrocholesterol 40V, Negative-QTOF	splash10-000t-1019000000-585dc4927c6de405532e	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

FDB006226

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (24S)-24-Methyl-25-dehydrocholesterol (HMDB0302781)

MOL for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

3D MOL for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

3D SDF for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

3D-SDF for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

PDB for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

3D PDB for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

SMILES for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

INCHI for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

Structure for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

3D Structure for HMDB0302781 ((24S)-24-Methyl-25-dehydrocholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra