Structure Database (LMSD)

Common Name
22,23-dihydrobrassicasterol
Systematic Name
ergost-5-en-3β-ol
Synonyms
LM ID
LMST01030096
Formula
C28H48O
Exact Mass
Calculate m/z
400.370515
Sum Composition
ST 28:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
SGNBVLSWZMBQTH-ZRUUVFCLSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

KEGG ID
C01789
HMDB ID
HMDB02869
CHEBI ID
19809
LIPIDBANK ID
SST9062
PubChem CID
5283637

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.92
Molar Refractivity 124.11

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Created at
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Updated at
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