Structure Database (LMSD)

Common Name
(3R,5R,6S,3'R,5'R,6'S)-3,6-Epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-beta,psi-carotene-1',8'-dione
Systematic Name
(3R,5R,6S,3'R,5'R,6'S)-3,6-Epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-β,psi-carotene-1',8'-dione
Synonyms
LM ID
LMPR01070591
Formula
C40H56O5
Exact Mass
Calculate m/z
616.412776
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Magallana gigas (#29159)
Bivalvia (#6544)
Structures of five new carotenoids from the oyster Crassostrea gigas.,
J Nat Prod, 2001
Pubmed ID: 11374947

String Representations

InChiKey (Click to copy)
YCHOPPKXFCUQHM-YTVYXYHESA-N
InChi (Click to copy)
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1
SMILES (Click to copy)
C(/C=C/[C@]12O[C@H](C[C@]1(O)C)CC2(C)C)(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]1(C)[C@H](C)C[C@H](CC(=O)C)O1

Other Databases

PubChem CID
10865038
Carotenoid ID
CA01077

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 681.03
Topological Polar Surface Area 76.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.26
Molar Refractivity 187.37

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021