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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-10-30 13:54:46 UTC

Update Date

2022-03-07 02:51:03 UTC

HMDB ID

HMDB0011181

Secondary Accession Numbers

HMDB11181

Metabolite Identification

Common Name

Brassicasterol

Description

Brassicasterol 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, brassicasterol is considered to be a sterol lipid molecule. Brassicasterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Brassicasterol is a potential CSF biomarker for Alzheimer’s disease (PMID: 21585343 ).

Structure

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


  Mrv1652304232000532D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9997.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9784 9999.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9999.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7630 9998.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049410001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010001.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.623710001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010002.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710000.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9  3  1  1  0  0  0
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 17 18  1  0  0  0  0
 10 15  1  0  0  0  0
  7 14  1  0  0  0  0
 14  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13  5  1  6  0  0  0
 18  4  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
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 25 27  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  6  1  6  0  0  0
 18 20  1  0  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END

HMDB0011181
     RDKit          3D
Brassicasterol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.6764    0.9582   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998    0.6050   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -0.8010   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4517   -0.3146    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.3239    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.7002    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2517   -0.4234   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1871   -0.0355   -0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4155   -0.9746    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5864    0.9318   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1353   -1.2311    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7642   -2.6254   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4049    1.3082   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5065   -1.8855   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0640   -2.5274    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  2  0
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M  END


  Mrv1652304232000532D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9997.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.7630 9998.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.478710001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.623710000.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0011181

> <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)\C=C\[C@H](C)C(C)C

> <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/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
OILXMJHPFNGGTO-ZAUYPBDWSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.675

> <EXACT_MASS>
398.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.721418471066556

> <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,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
7.037986470333335

> <ALOGPS_LOGS>
-7.06

> <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>
126.28169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0011181
     RDKit          3D
Brassicasterol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.6764    0.9582   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998    0.6050   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -0.8010   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086    0.6567    0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4517   -0.3146    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.3239    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.7002    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.1435    1.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4073   -2.5439    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.2566    0.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5608    1.1327    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    1.2278    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.7970    0.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0789    0.5621    0.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7121    1.8601    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    2.1290    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    1.3157    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.7499   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    1.0569   -1.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7505    1.3712   -2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -0.4234   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.6673   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -0.0355   -0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4155   -0.9746    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.2078   -0.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0452   -0.9160   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.9008   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.5821    0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5091   -1.6002    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856    1.3823   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9218    1.6834   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2293   -0.0057   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197    1.3624   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -0.8293   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.2258   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008   -1.4336   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    1.6637    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -0.0461    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -1.3533    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287   -0.2496    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    0.9318   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -1.2896    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.2311    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -2.7720    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -3.3457    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.6254   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.1687   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.1862    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    1.8666    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.5963    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.3169    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.4780   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.1781    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    1.8080    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    2.6933    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    3.1315    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.8407   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    1.5408    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    1.4088   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.3082   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -1.0408   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.6415   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.1673   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.7485   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -0.5050    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.9370    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -1.2143    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    1.1562   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.8855   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.7948   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.8989   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.1803   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.2545    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.8993    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.5274    1.1369 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  2  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
  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
  7 42  1  0
  8 43  1  1
  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                                 23-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338665.847   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368661.984   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8665.2928665.847   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8663.9638663.543   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6228663.543   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8661.3028665.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688664.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9688662.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3028661.991   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2928667.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9598666.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9638665.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6298664.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.6298662.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9638661.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2978662.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2978664.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6268666.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6268665.089   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0918664.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9968665.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0918667.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0918668.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4278669.411   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.7598669.411   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.7598668.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0958669.411   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4318668.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.0958670.951   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.7638669.411   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8673.4318667.105   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0    8669.4278667.871   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   14                                                            
CONECT    3    9                                                            
CONECT    4   18                                                            
CONECT    5   13                                                            
CONECT    6   20                                                            
CONECT    7    8   14                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    3                                                  
CONECT   10    9   15                                                       
CONECT   11   12   19                                                       
CONECT   12   11   13                                                       
CONECT   13   14   18   12    5                                             
CONECT   14   13   15    7    2                                             
CONECT   15   14   16   10                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17    4   20                                             
CONECT   19   20   23   11    1                                             
CONECT   20   19   21    6   18                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   33   19   22                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31   32                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0011181
HETATM    1  C1  UNL     1      -7.676   0.958  -1.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.200   0.605  -1.069  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.966  -0.801  -1.585  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.709   0.657   0.350  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.452  -0.315   1.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.242   0.324   0.312  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.802  -0.700   0.985  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.358  -1.144   1.038  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.407  -2.544   0.406  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.427  -0.257   0.308  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.561   1.133   0.990  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.204   1.228   1.719  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.643   0.797   0.567  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.079   0.562   0.885  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.712   1.860   1.375  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.036   2.129   0.805  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.769   1.316   0.083  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.080   1.750  -0.412  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.465   1.057  -1.706  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.751   1.371  -2.066  1.00  0.00           O  
HETATM   21  C20 UNL     1       6.252  -0.423  -1.460  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.768  -0.667  -1.428  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.187  -0.036  -0.193  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.416  -0.975   0.968  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.719   0.208  -0.428  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.045  -0.916  -1.143  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.559  -0.901  -1.096  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.010  -0.582   0.275  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.509  -1.600   1.236  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.986   1.382  -2.037  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.922   1.683  -0.273  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.229  -0.006  -0.880  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.620   1.362  -1.660  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.841  -0.829  -2.682  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.043  -1.226  -1.141  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.801  -1.434  -1.245  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.789   1.664   0.786  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.548  -0.046   1.185  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.424  -1.353   0.818  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.129  -0.250   2.271  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.586   0.932  -0.297  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.543  -1.290   1.561  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.135  -1.231   2.132  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.441  -2.772   0.012  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.228  -3.346   1.137  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.764  -2.625  -0.477  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.796  -0.169  -0.743  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.385   1.186   1.685  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.511   1.867   0.182  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.169   0.596   2.602  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.077   2.317   1.942  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.526   1.478  -0.268  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.221  -0.178   1.679  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.750   1.808   2.482  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.007   2.693   1.140  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.451   3.131   1.013  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.135   2.841  -0.619  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.891   1.541   0.334  1.00  0.00           H  
HETATM   59  H30 UNL     1       5.762   1.409  -2.485  1.00  0.00           H  
HETATM   60  H31 UNL     1       8.405   1.308  -1.343  1.00  0.00           H  
HETATM   61  H32 UNL     1       6.762  -1.041  -2.232  1.00  0.00           H  
HETATM   62  H33 UNL     1       6.685  -0.641  -0.467  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.266  -0.167  -2.304  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.581  -1.749  -1.420  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.183  -0.505   1.961  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.917  -1.937   0.834  1.00  0.00           H  
HETATM   67  H38 UNL     1       5.515  -1.214   1.058  1.00  0.00           H  
HETATM   68  H39 UNL     1       2.662   1.156  -1.045  1.00  0.00           H  
HETATM   69  H40 UNL     1       2.507  -1.886  -0.866  1.00  0.00           H  
HETATM   70  H41 UNL     1       2.324  -0.795  -2.235  1.00  0.00           H  
HETATM   71  H42 UNL     1       0.203  -1.899  -1.399  1.00  0.00           H  
HETATM   72  H43 UNL     1       0.127  -0.180  -1.840  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.608  -1.254   2.285  1.00  0.00           H  
HETATM   74  H45 UNL     1       1.549  -1.899   0.923  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.064  -2.527   1.137  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    7   41
CONECT    7    8   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

HMDB0011181
     RDKit          3D
Brassicasterol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.6764    0.9582   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998    0.6050   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -0.8010   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086    0.6567    0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4517   -0.3146    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.3239    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.7002    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.1435    1.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4073   -2.5439    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.2566    0.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5608    1.1327    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    1.2278    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.7970    0.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0789    0.5621    0.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7121    1.8601    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    2.1290    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    1.3157    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.7499   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    1.0569   -1.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7505    1.3712   -2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -0.4234   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -0.6673   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -0.0355   -0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4155   -0.9746    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.2078   -0.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0452   -0.9160   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.9008   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.5821    0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5091   -1.6002    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856    1.3823   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9218    1.6834   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2293   -0.0057   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197    1.3624   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -0.8293   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.2258   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008   -1.4336   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    1.6637    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -0.0461    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -1.3533    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287   -0.2496    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    0.9318   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -1.2896    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.2311    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -2.7720    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -3.3457    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.6254   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.1687   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.1862    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    1.8666    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.5963    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.3169    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.4780   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.1781    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    1.8080    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    2.6933    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    3.1315    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.8407   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    1.5408    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    1.4088   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.3082   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -1.0408   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.6415   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.1673   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.7485   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -0.5050    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.9370    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -1.2143    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    1.1562   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.8855   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.7948   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.8989   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.1803   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.2545    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.8993    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.5274    1.1369 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  2  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
  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
  7 42  1  0
  8 43  1  1
  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

Value	Source
(22E,24R)-24-Methylcholesta-5,22-dien-3beta-ol	ChEBI
(3beta,22E)-Ergosta-5,22-dien-3-ol	ChEBI
24(R)-Methylcholesta-5,22E-dien-3beta-ol	ChEBI
24-Methyl cholest-5,22-dien-3beta-ol	ChEBI
Brassicasterin	ChEBI
Ergosta-5,22(e)-dien-3beta-ol	ChEBI
Ergosta-5,22E-dien-3beta-ol	ChEBI
(22E,24R)-24-Methylcholesta-5,22-dien-3b-ol	Generator
(22E,24R)-24-Methylcholesta-5,22-dien-3β-ol	Generator
(3b,22E)-Ergosta-5,22-dien-3-ol	Generator
(3Β,22E)-ergosta-5,22-dien-3-ol	Generator
24(R)-Methylcholesta-5,22E-dien-3b-ol	Generator
24(R)-Methylcholesta-5,22E-dien-3β-ol	Generator
24-Methyl cholest-5,22-dien-3b-ol	Generator
24-Methyl cholest-5,22-dien-3β-ol	Generator
Ergosta-5,22(e)-dien-3b-ol	Generator
Ergosta-5,22(e)-dien-3β-ol	Generator
Ergosta-5,22E-dien-3b-ol	Generator
Ergosta-5,22E-dien-3β-ol	Generator
24 beta-Methylcholesta-5,22-dien-3 beta-ol	HMDB
Ergosta-5,22-dien-3 beta-ol	HMDB
trans-22-Dehydrocampestrol	HMDB
Epibrassicasterol	HMDB
(22E,24R)-Ergosta-5,22-dien-3beta-ol	HMDB
(22E,24R)-Ergosta-5,22-dien-3β-ol	HMDB
24-Methylcholesta-5,22-dien-3beta-ol	HMDB
24-Methylcholesta-5,22-dien-3β-ol	HMDB
Ergosta-5,22-dien-3beta-ol	HMDB
Ergosta-5,22-dien-3β-ol	HMDB
delta5,22-Ergostadien-3beta-ol	HMDB
delta5,22-Ergostadienol	HMDB
Δ5,22-ergostadien-3β-ol	HMDB
Δ5,22-ergostadienol	HMDB
Brassicasterol	HMDB

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.675

Monoisotopic Molecular Weight

398.354866101

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-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,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

474-67-9

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)\C=C\[C@H](C)C(C)C

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/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

InChI Key

OILXMJHPFNGGTO-ZAUYPBDWSA-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

ergostanoid (CHEBI:3168 )
ergostane (C08813 )
Ergosterols and C24-methyl derivatives (C08813 )
Ergosterols and C24-methyl derivatives (LMST01030098 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15489546)

Cellular substructure

Extracellular (HMDB: HMDB0011181)
Membrane (HMDB: HMDB0011181)

Source

Exogenous

Exogenous (HMDB: HMDB0011181)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

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

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

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

Drupe

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

Fruits (FooDB: FOOD00871)

Nut

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

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

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

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0011181)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroid Biosynthesis (PathBank: SMP0121236)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 151 °C	Not Available
Boiling Point	488.00 to 489.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00023 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.679 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	6.48	ALOGPS
logP	7.04	ChemAxon
logS	-7.1	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	4	ChemAxon
Refractivity	126.28 m³·mol⁻¹	ChemAxon
Polarizability	51.72 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]-	239.182	30932474
DeepCCS	[M+Na]+	213.381	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.5	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	207.0	32859911
AllCCS	[M+HCOO]-	209.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.75 minutes	32390414
Predicted by Siyang on May 30, 2022	26.1866 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3659.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	804.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	308.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	314.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	673.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1171.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1085.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2054.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	721.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2046.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	729.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	273.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	695.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brassicasterol	[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)\C=C\[C@H](C)C(C)C	2562.6	Standard polar	33892256
Brassicasterol	[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)\C=C\[C@H](C)C(C)C	3192.5	Standard non polar	33892256
Brassicasterol	[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)\C=C\[C@H](C)C(C)C	3202.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brassicasterol,1TMS,isomer #1	CC(C)[C@@H](C)/C=C/[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	3234.2	Semi standard non polar	33892256
Brassicasterol,1TBDMS,isomer #1	CC(C)[C@@H](C)/C=C/[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	3459.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Brassicasterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0aor-9841000000-108cc074531f4bde545a	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 10V, Positive-QTOF	splash10-001j-1009000000-2cdde804050dbfee5390	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 20V, Positive-QTOF	splash10-001i-9027000000-a9b112b13d88d82504f2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 40V, Positive-QTOF	splash10-001r-9075000000-31bcbfe73d3e813dea2d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 10V, Negative-QTOF	splash10-0002-0009000000-e596d0ca2d13e8489dac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 20V, Negative-QTOF	splash10-0002-0009000000-c55e819a24a5d992d0ad	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 40V, Negative-QTOF	splash10-001i-2019000000-18730215400fcc19dfaa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 10V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 20V, Negative-QTOF	splash10-0002-0009000000-98dfe229433f1d54d64c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 40V, Negative-QTOF	splash10-0002-0009000000-bb8f075b2dcda97b2fce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 10V, Positive-QTOF	splash10-0002-1029000000-599c0145128a3ccee8ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 20V, Positive-QTOF	splash10-0aw9-9175000000-ae65db6d5bbb186481c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassicasterol 40V, Positive-QTOF	splash10-000x-9510000000-e6c1163389b6c080d7c0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.57 (0.25-1.8) uM	Adult (>18 years old)	Both	Normal	15489546	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Brassicasterol

METLIN ID

Not Available

PubChem Compound

5281327

PDB ID

Not Available

ChEBI ID

3168

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589891

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 ]
Vanmierlo T, Popp J, Kolsch H, Friedrichs S, Jessen F, Stoffel-Wagner B, Bertsch T, Hartmann T, Maier W, von Bergmann K, Steinbusch H, Mulder M, Lutjohann D: The plant sterol brassicasterol as additional CSF biomarker in Alzheimer's disease. Acta Psychiatr Scand. 2011 Sep;124(3):184-92. doi: 10.1111/j.1600-0447.2011.01713.x. Epub 2011 May 17. [PubMed:21585343 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Brassicasterol (HMDB0011181)

MOL for HMDB0011181 (Brassicasterol)

3D MOL for HMDB0011181 (Brassicasterol)

3D SDF for HMDB0011181 (Brassicasterol)

3D-SDF for HMDB0011181 (Brassicasterol)

PDB for HMDB0011181 (Brassicasterol)

3D PDB for HMDB0011181 (Brassicasterol)

SMILES for HMDB0011181 (Brassicasterol)

INCHI for HMDB0011181 (Brassicasterol)

Structure for HMDB0011181 (Brassicasterol)

3D Structure for HMDB0011181 (Brassicasterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra