Structure Database (LMSD)

Common Name
Cryptocapsin-5,8-epoxide
Systematic Name
(3'S)-3'-Hydroxy-5,8-Epoxy-5,8-dihydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071005
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422946
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]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pouteria sapota (#233744)
Magnoliopsida (#3398)
Cryptocapsinepoxide-type carotenoids from red mamey, Pouteria sapota.,
J Nat Prod, 2013
Pubmed ID: 23451823

String Representations

InChiKey (Click to copy)
FCPKOUMHQGLQOO-SDUUGAQLSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-23-36(42)39(9)28-33(41)27-38(39,7)8)16-11-12-17-30(2)20-14-21-32(4)34-26-35-37(5,6)24-15-25-40(35,10)43-34/h11-14,16-23,26,33-34,41H,15,24-25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+/t33-,34?,39-,40?/m0/s1
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)CC1)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C([C@]1(C)C[C@@H](O)CC1(C)C)=O

Other Databases

PubChem CID
163057426
Carotenoid ID
CA00762

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 663.45
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.91
Molar Refractivity 184.25

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022