Structure Database (LMSD)

Common Name
Ophirasterol
Systematic Name
(22E,24R)-24-(1-Buten-2-yl)-cholesta-5,22-dien-3β-ol
Synonyms
LM ID
LMST01050011
Formula
C31H50O
Exact Mass
Calculate m/z
438.386165
Sum Composition
ST 31:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
C24-propyl sterols and derivatives [ST0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Topsentia ophiraphidites (#281489)
Demospongiae (#6042)
Ophirasterol, a new C31 sterol from the marine sponge Topsentia ophiraphidites.,
Steroids, 2004
Pubmed ID: 15013687

String Representations

InChiKey (Click to copy)
STYBCRIYKHUQIP-XGWSJNJFSA-N
InChi (Click to copy)
InChI=1S/C31H50O/c1-8-21(4)25(20(2)3)11-9-22(5)27-13-14-28-26-12-10-23-19-24(32)15-17-30(23,6)29(26)16-18-31(27,28)7/h9-11,20,22,24-29,32H,4,8,12-19H2,1-3,5-7H3/b11-9+/t22-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C(CC)=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
21589230

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 496.29
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.64
Molar Refractivity 137.77

Admin

Created at
-
Updated at
3rd Feb 2021