Structure Database (LMSD)

Common Name
Methyl glucosyl-3,4-dehydro-apo-8'-lycopenoate
Systematic Name
Methyl 1-glucosyloxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-caroten-8'-oate
Synonyms
LM ID
LMPR0106010067
Formula
C37H52O8
Exact Mass
Calculate m/z
624.36622
Status
Curated
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)
WBEFBIPYSADVHW-SVGLIZBYSA-N
InChi (Click to copy)
InChI=1S/C37H52O8/c1-26(15-9-10-16-27(2)21-13-23-30(5)35(42)43-8)17-11-18-28(3)19-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,26-15+,27-16+,28-18+,29-20+,30-23+/t31-,32-,33+,34-,36+/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/C=C/CC(C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=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
25198818
Carotenoid ID
CA01007

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 677.58
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 7.66
Molar Refractivity 183.61

Admin

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