Structure Database (LMSD)

Common Name
Methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate
Systematic Name
Methyl 1-hydroxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-caroten-8'-oate
Synonyms
LM ID
LMPR0106010060
Formula
C31H42O3
Exact Mass
Calculate m/z
462.313395
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halobacillus halophilus (#1570)
Bacilli (#91061)
5-Hydroxy-5,6-dihydro-apo-4,4'-lycopene and methyl 5-hydroxy-5,6-dihydro-apo-4,4'-lycopenoate, novel C(30)-carotenoids produced by a mutant of marine bacterium Halobacillus halophilus [corrected].,
J Antibiot (Tokyo), 2010
Pubmed ID: 20414323

String Representations

InChiKey (Click to copy)
HOFMPCWXVPXFTB-TYVDVHELSA-N
InChi (Click to copy)
InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+
SMILES (Click to copy)
C(/C=C(\C)/C=C/CC(C)(C)O)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C(=O)OC)/C

Other Databases

PubChem CID
46846123
Carotenoid ID
CA01008

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 542.19
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.12
Molar Refractivity 147.93

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Created at
17th Nov 2021
Updated at
19th Nov 2021