Structure Database (LMSD)

Common Name
Cucurbitaxanthin A
Systematic Name
(3R,3'S,5'R,6'R)-3',6'-Epoxy-5',6'-dihydro-β,β-carotene-3,5'-diol
Synonyms
LM ID
LMPR01070064
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

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

String Representations

InChiKey (Click to copy)
LMIFPRVTIOZTJN-SZYTUFQFSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)CC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]12O[C@H](C[C@]1(O)C)CC2(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cucurbita maxima (#3661)
Magnoliopsida (#3398)
Isolation and structural elucidation of cucurbitaxanthin A and B from pumpkin Cucurbita maxima,
Phytochemistry, 1986

Other Databases

LIPIDBANK ID
VCA0062
PubChem CID
11433225
Carotenoid ID
CA00409

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 663.45
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.90
Molar Refractivity 185.74

Admin

Created at
-
Updated at
26th Dec 2021