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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:01:35 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034224

Secondary Accession Numbers

HMDB34224

Metabolite Identification

Common Name

Dihydrobrassicasterol

Description

Dihydrobrassicasterol, also known as (3beta)-ergost-5-en-3-ol or 24a-methylcholesterol, 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, dihydrobrassicasterol is considered to be a sterol. Based on a literature review a small amount of articles have been published on Dihydrobrassicasterol.

Structure

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


  Mrv1652305132018342D          

 33 36  0  0  0  0            999 V2000
10000.5692 9995.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5692 9994.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3538 9994.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8387 9994.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5654 9993.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1415 9993.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8534 9994.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2893 9992.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4295 9994.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5654 9995.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4277 9993.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.4277 9993.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1421 9992.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8565 9993.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7155 9994.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0011 9993.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0011 9993.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7155 9992.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8548 9995.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1404 9995.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1404 9994.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8548 9993.9339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.0696 9995.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10004.2144 9995.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9280 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4988 9997.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2144 9996.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4988 9996.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.7831 9996.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6403 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0696 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3538 9996.2512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.3538 9995.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 12  1  0  0  0  0
 15 11  1  0  0  0  0
 21 11  1  0  0  0  0
 14 22  1  0  0  0  0
 17  8  1  1  0  0  0
 11  9  1  1  0  0  0
 21  6  1  6  0  0  0
 22  7  1  1  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  6  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  6  0  0  0
 32 31  1  0  0  0  0
 33 23  1  6  0  0  0
 33 32  1  0  0  0  0
 33  1  1  0  0  0  0
 33  4  1  0  0  0  0
 19  1  1  0  0  0  0
  1 10  1  1  0  0  0
 22  2  1  0  0  0  0
  2  5  1  6  0  0  0
M  END

HMDB0034224
     RDKit          3D
Dihydrobrassicasterol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.1953    0.5073   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   -0.2116   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.9122    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.7881    0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4922    1.4065   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.3844    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.7612    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.9898    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1083   -2.4428    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.1070    0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4591    1.3483    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.9283    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.7338    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2128    0.8630    0.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9251    1.7938    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    1.6229    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    0.7075    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    0.6542    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9597    0.0487   -0.8846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8251    0.9980   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -1.2647   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.5502   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.2737   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9520    0.1991   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.4464    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1260   -1.5964   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4152   -1.0324    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6740   -1.0693   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3258   -2.4461    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.8528    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.1431    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.9495    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.5029   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    2.5673    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9451    1.6469    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -0.0696    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865   -0.0809   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0
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M  END


  Mrv1652305132018342D          

 33 36  0  0  0  0            999 V2000
10000.5692 9995.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5692 9994.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3538 9994.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8387 9994.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5654 9993.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1415 9993.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8534 9994.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2893 9992.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4295 9994.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5654 9995.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4277 9993.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.4277 9993.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1421 9992.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8565 9993.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.1404 9994.3462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10002.0696 9995.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10004.2144 9995.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9280 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4988 9997.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2144 9996.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4988 9996.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.7831 9996.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6403 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0696 9996.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3538 9996.2512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.3538 9995.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 17  8  1  1  0  0  0
 11  9  1  1  0  0  0
 21  6  1  6  0  0  0
 22  7  1  1  0  0  0
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 33  1  1  0  0  0  0
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 19  1  1  0  0  0  0
  1 10  1  1  0  0  0
 22  2  1  0  0  0  0
  2  5  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034224

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
SGNBVLSWZMBQTH-ZRUUVFCLSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41074371708444

> <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,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.399908127000002

> <ALOGPS_LOGS>
-7.26

> <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>
125.16509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034224
     RDKit          3D
Dihydrobrassicasterol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.1953    0.5073   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   -0.2116   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.9122    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.7881    0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4922    1.4065   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.3844    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.7612    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.9898    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1083   -2.4428    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.1070    0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4591    1.3483    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.9283    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.7338    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2128    0.8630    0.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9251    1.7938    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    1.6229    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    0.7075    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    0.6542    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9597    0.0487   -0.8846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8251    0.9980   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -1.2647   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.5502   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.2737   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9520    0.1991   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.4464    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1260   -1.5964   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6142    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.3646    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0256    0.0054   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141    1.5243   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    0.6188   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.0054   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.9578   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203   -1.8210    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.2408    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -0.2655    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.6562    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    1.7921   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    0.7338   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.3373   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    1.3322    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.1745    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -1.0324    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.7107    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.0693   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -3.0956    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.4461    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.8528    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.1431    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.9495    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.5029   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    2.5673    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    2.5803   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.4943    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.3305   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.5958    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    2.8340    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    2.3053    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    1.6469    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -0.0696    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865   -0.0809   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503    1.9008   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0460   -2.0844   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -1.3886   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -2.0245    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -2.2594   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.0225   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.2898   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -0.3212   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -0.6508    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.7872   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -2.5218    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -1.6429    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -2.5571    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.6629   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.0196   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.0286   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 13-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-20         0                                  
HETATM    1  C   UNK     0    8667.7298657.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.7298656.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.1948655.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8670.0998656.883   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8667.7228654.569   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8665.0648654.569   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8666.3938656.872   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0    8659.7408653.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8663.7358656.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.7228659.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.7328655.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.7328653.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.0658653.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.3998653.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.4028656.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.0698655.326   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.0698653.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.4028653.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.3968658.423   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.0628657.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.0628656.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.3968655.343   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0    8670.5308658.895   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0    8674.5348658.129   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8675.8668660.435   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8673.1988661.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8674.5348659.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.1988660.435   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.8628659.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8667.8628660.435   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.5308660.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8669.1948659.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8669.1948658.129   0.000  0.00  0.00           C+0
CONECT    1    2   33   19   10                                             
CONECT    2    1    3   22    5                                             
CONECT    3    2    4                                                       
CONECT    4    3   33                                                       
CONECT    5    2                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   17                                                            
CONECT    9   11                                                            
CONECT   10    1                                                            
CONECT   11   12   15   21    9                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   22                                                       
CONECT   15   16   11                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18    8                                                  
CONECT   18   17   12                                                       
CONECT   19   20    1                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   11    6                                             
CONECT   22   21   14    7    2                                             
CONECT   23   33                                                            
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   28                                                            
CONECT   27   24   25   28                                                  
CONECT   28   26   27   29                                                  
CONECT   29   28   31                                                       
CONECT   30   32                                                            
CONECT   31   29   32                                                       
CONECT   32   30   31   33                                                  
CONECT   33   23   32    1    4                                             
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0034224
HETATM    1  C1  UNL     1       7.195   0.507  -1.417  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.283  -0.212  -0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.138  -0.912   0.555  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.325   0.788   0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.492   1.406  -0.928  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.570   0.384   1.330  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.702  -0.761   1.344  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.456  -0.990   0.590  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.108  -2.443   1.011  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.303  -0.107   0.789  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.459   1.348   0.472  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.027   1.928   0.645  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.812   0.734   0.802  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.213   0.863   0.302  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.925   1.794   1.258  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.378   1.623   1.151  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.005   0.708   0.407  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.476   0.654   0.400  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.960   0.049  -0.885  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.825   0.998  -1.913  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.330  -1.265  -1.184  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.039  -1.550  -0.497  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.232  -0.274  -0.414  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.952   0.199  -1.803  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.925  -0.446   0.316  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.126  -1.596  -0.160  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.714  -1.614   0.403  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.006  -0.365   0.100  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.026   0.005  -1.365  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.414   1.524  -1.032  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.745   0.619  -2.401  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.201  -0.005  -1.462  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.709  -0.958  -1.009  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.620  -1.821   0.124  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.663  -1.241   1.486  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.009  -0.265   0.875  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.996   1.656   0.500  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.223   1.792  -1.709  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.837   0.734  -1.486  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.979   2.337  -0.590  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.140   1.332   1.775  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.370   0.174   2.159  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.415  -1.032   2.442  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.342  -1.711   1.108  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.674  -1.069  -0.488  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.938  -3.096   0.171  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.326  -2.446   1.783  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.002  -2.853   1.529  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.049  -0.143   1.900  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.075   1.949   1.108  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.751   1.503  -0.592  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.034   2.567   1.547  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.221   2.580  -0.215  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.883   0.494   1.902  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.293   1.331  -0.694  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.543   1.596   2.285  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.681   2.834   0.934  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.010   2.305   1.733  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.945   1.647   0.573  1.00  0.00           H  
HETATM   60  H31 UNL     1      -6.768  -0.070   1.208  1.00  0.00           H  
HETATM   61  H32 UNL     1      -8.086  -0.081  -0.792  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.750   1.901  -1.538  1.00  0.00           H  
HETATM   63  H34 UNL     1      -7.046  -2.084  -0.881  1.00  0.00           H  
HETATM   64  H35 UNL     1      -6.259  -1.389  -2.304  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.183  -2.025   0.485  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.461  -2.259  -1.128  1.00  0.00           H  
HETATM   67  H38 UNL     1      -2.887   0.023  -2.112  1.00  0.00           H  
HETATM   68  H39 UNL     1      -4.101   1.290  -1.909  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.544  -0.321  -2.585  1.00  0.00           H  
HETATM   70  H41 UNL     1      -3.203  -0.651   1.393  1.00  0.00           H  
HETATM   71  H42 UNL     1      -2.101  -1.787  -1.229  1.00  0.00           H  
HETATM   72  H43 UNL     1      -2.606  -2.522   0.286  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.876  -1.643   1.523  1.00  0.00           H  
HETATM   74  H45 UNL     1      -0.292  -2.557   0.070  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.611  -0.663  -1.996  1.00  0.00           H  
HETATM   76  H47 UNL     1       1.082   0.020  -1.775  1.00  0.00           H  
HETATM   77  H48 UNL     1      -0.351   1.029  -1.570  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   28   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   28   54
CONECT   14   15   25   55
CONECT   15   16   56   57
CONECT   16   17   17   58
CONECT   17   18   23
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
END

HMDB0034224
     RDKit          3D
Dihydrobrassicasterol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.1953    0.5073   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   -0.2116   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -0.9122    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.7881    0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4922    1.4065   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.3844    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.7612    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.9898    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1083   -2.4428    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.1070    0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4591    1.3483    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.9283    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.7338    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2128    0.8630    0.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9251    1.7938    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    1.6229    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    0.7075    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    0.6542    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9597    0.0487   -0.8846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8251    0.9980   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -1.2647   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.5502   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.2737   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9520    0.1991   -1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.4464    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1260   -1.5964   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6142    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.3646    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0256    0.0054   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141    1.5243   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    0.6188   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.0054   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.9578   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203   -1.8210    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.2408    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -0.2655    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.6562    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    1.7921   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    0.7338   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.3373   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    1.3322    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.1745    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -1.0324    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.7107    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.0693   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -3.0956    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.4461    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.8528    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.1431    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.9495    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.5029   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    2.5673    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    2.5803   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.4943    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.3305   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.5958    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    2.8340    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    2.3053    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    1.6469    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -0.0696    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865   -0.0809   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503    1.9008   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0460   -2.0844   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -1.3886   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -2.0245    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -2.2594   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.0225   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.2898   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -0.3212   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -0.6508    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.7872   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -2.5218    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -1.6429    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -2.5571    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.6629   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.0196   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.0286   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-Ergost-5-en-3-ol	ChEBI
22,23-Dihydrobrassicasterol	ChEBI
(3b)-Ergost-5-en-3-ol	Generator
(3Β)-ergost-5-en-3-ol	Generator
(24R)-5-Ergosten-3-beta-ol	HMDB
(24R)-5-Ergosten-3b-ol	HMDB
(24R)-Ergost-5-en-3-beta-ol	HMDB
(24R)-Ergost-5-en-3b-ol	HMDB
(24R)-Methylcholest-5-en-3b-ol	HMDB
(24S)-beta-Methyl cholesterol	HMDB
(3-beta)-Ergost-5-en-3-ol	HMDB
(3-beta-24R)-Ergost-5-en-3-ol	HMDB
(3b,24R)-Ergost-5-en-3-ol	HMDB
24-alpha-Methylcholesterol	HMDB
24-Methyl-5-cholestene-3-ol	HMDB
24-Methylcholest-5-en-3beta-ol	HMDB
24a-Methyl-5-cholesten-3b-ol	HMDB
24a-Methylcholesterol	HMDB
Campesterin	HMDB
Campestrol	HMDB
Ergost-5-en-3-beta-ol	HMDB
Ergost-5-en-3-ol	HMDB
Ergost-5-en-3 beta- ol, 24 epimer	HMDB
24-Methylcholesterol	HMDB
Campesterol, (3beta,24xi)-isomer	HMDB
24 alpha-Methylcholest-5-en-3 beta-ol	HMDB
Campesterol, (3beta)-isomer	HMDB
Campesterol	HMDB
(24S)-Methylcholest-5-en-3beta-ol	HMDB
(24S)-Methylcholest-5-en-3β-ol	HMDB
24-Epicampesterol	HMDB
24-Methyl-5-cholestene-3beta-ol	HMDB
24-Methyl-5-cholestene-3β-ol	HMDB
24S-Methylcholesterol	HMDB
24beta-Methylcholesterol	HMDB
24Β-methylcholesterol	HMDB
Ergost-5-en-3beta-ol	HMDB
Ergost-5-en-3β-ol	HMDB
delta22-Dihydrobrassicasterol	HMDB
delta5-Campesterol	HMDB
delta5-Ergostenol	HMDB
Δ22-dihydrobrassicasterol	HMDB
Δ5-campesterol	HMDB
Δ5-ergostenol	HMDB
Dihydrobrassicasterol	HMDB

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.6801

Monoisotopic Molecular Weight

400.370516158

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

4651-51-8

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C

InChI Identifier

InChI=1S/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

InChI Key

SGNBVLSWZMBQTH-ZRUUVFCLSA-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

3beta-sterol (CHEBI:19809 )
ergostanoid (CHEBI:19809 )
phytosterols (CHEBI:19809 )
Ergosterols and C24-methyl derivatives (LMST01030096 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034224)
Cell membrane (HMDB: HMDB0034224)

Biofluid or Excreta

Urine (HMDB: HMDB0034224)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034224)

Cellular substructure

Extracellular (HMDB: HMDB0034224)
Membrane (HMDB: HMDB0034224)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034224)

Source

Endogenous

Endogenous (HMDB: HMDB0034224)

Plant

Plant (HMDB: HMDB0034224)
Cucurbitaceae (HMDB: HMDB0034224)

Animal

Animal (HMDB: HMDB0034224)

Exogenous

Food

Food (HMDB: HMDB0034224)

Soy

Soy bean (FooDB: FOOD00085)

Gourd

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034224)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034224)

Cellular process

Cell signaling (HMDB: HMDB0034224)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034224)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034224)

Nutrient

Nutrient (HMDB: HMDB0034224)

Molecular messenger

Signaling molecule (HMDB: HMDB0034224)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034224)

Emulsifier (HMDB: HMDB0034224)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 - 158 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00015 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	6.81	ALOGPS
logP	7.4	ChemAxon
logS	-7.3	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	125.17 m³·mol⁻¹	ChemAxon
Polarizability	52.41 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
DeepCCS	[M-2H]-	238.247	30932474
DeepCCS	[M+Na]+	212.439	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrobrassicasterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C	2439.1	Standard polar	33892256
Dihydrobrassicasterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C	3229.2	Standard non polar	33892256
Dihydrobrassicasterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C	3294.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrobrassicasterol,1TMS,isomer #1	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3270.6	Semi standard non polar	33892256
Dihydrobrassicasterol,1TBDMS,isomer #1	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3494.8	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 - Dihydrobrassicasterol 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 - Dihydrobrassicasterol 10V, Positive-QTOF	splash10-0ue9-1019500000-05a81f76ea60f47816b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 20V, Positive-QTOF	splash10-00lj-7149100000-434088453bcde1b45575	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 40V, Positive-QTOF	splash10-000i-8093000000-5277512d6dbbe5d1ce17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 10V, Negative-QTOF	splash10-0002-0009000000-cd4af4f76d04e1cacf46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 20V, Negative-QTOF	splash10-0002-0009000000-4bea7e37de9105dc8905	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 40V, Negative-QTOF	splash10-00lr-3019000000-9b243f6f924e30b0b732	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 20V, Negative-QTOF	splash10-0002-0009000000-f02c317cf088701c56eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 40V, Negative-QTOF	splash10-0002-0009000000-ad5cb5a0f29f4da7cb16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 10V, Positive-QTOF	splash10-0udi-1013900000-5ff92eefb7be32e490d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 20V, Positive-QTOF	splash10-0a4i-9262100000-1079a45f5eba7c1c6da9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrobrassicasterol 40V, Positive-QTOF	splash10-0a5c-9720000000-f4480815d1819a6ecee3	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	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

FDB012531

KNApSAcK ID

C00023756

Chemspider ID

4446730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283637

PDB ID

Not Available

ChEBI ID

19809

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dihydrobrassicasterol (HMDB0034224)

MOL for HMDB0034224 (Dihydrobrassicasterol)

3D MOL for HMDB0034224 (Dihydrobrassicasterol)

3D SDF for HMDB0034224 (Dihydrobrassicasterol)

3D-SDF for HMDB0034224 (Dihydrobrassicasterol)

PDB for HMDB0034224 (Dihydrobrassicasterol)

3D PDB for HMDB0034224 (Dihydrobrassicasterol)

SMILES for HMDB0034224 (Dihydrobrassicasterol)

INCHI for HMDB0034224 (Dihydrobrassicasterol)

Structure for HMDB0034224 (Dihydrobrassicasterol)

3D Structure for HMDB0034224 (Dihydrobrassicasterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra