Structure Database (LMSD)

Common Name
OH-Demethylspheroidenone
Systematic Name
Synonyms
LM ID
LMPR01070217
Formula
C40H58O3
Exact Mass
Calculate m/z
586.438595
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
UTZGCTOXYQFFGV-SNBADKMOSA-N
InChi (Click to copy)
InChI=1S/C40H58O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-14,16,18-23,25-27,29-30,42-43H,15,17,24,28,31H2,1-10H3/b12-11+,20-13+,21-14+,25-16+,30-29+,32-18+,33-19+,34-22+,35-23+,36-26+,37-27+
SMILES (Click to copy)
CC(C)(O)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(O)C

Other Databases

LIPIDBANK ID
VCA1135
PubChem CID
16061311
Carotenoid ID
CA00181

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 695.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 11.08
Molar Refractivity 189.95

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Updated at
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