Structure Database (LMSD)

Common Name
4-Hydroxy-4,4'-diaponeurosporene
Systematic Name
7',8'-Dihydro-4,4'-diapo-psi,psi-caroten-4-ol
Synonyms
LM ID
LMPR0106010047
Status
Active
Exact Mass
Calculate m/z
418.323565
Formula
C30H42O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

String Representations

InChiKey (Click to copy)
CCBSGQLGLZMKTB-ZVLLIQJTSA-N
InChi (Click to copy)
InChI=1S/C30H42O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-23,31H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
SMILES (Click to copy)
C(/C=C(\C)/CO)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\CC/C=C(\C)/C)/C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Enterococcus faecium (#1352)
Bacilli (#91061)
The biosynthesis of triterpenoid carotenoids in Streptococcus faecium UNH 564P.,
Can J Biochem, 1982
Pubmed ID: 7116207

Other Databases

PubChem CID
87443926
Carotenoid ID
CA00012

Calculated Physicochemical Properties

Heavy Atoms 31
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 509.95
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.97
Molar Refractivity 141.59

Admin

Created at
17th Nov 2021
Updated at
18th Nov 2021