Structure Database (LMSD)

Common Name
Cryptocapsin
Systematic Name
(3'S,5'R)-3'-Hydroxy-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01070049
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Structure of the coloring matter of paprika

String Representations

InChiKey (Click to copy)
ITZNDVRDABSNRE-VUWSZMCHSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1
SMILES (Click to copy)
C1C(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/C([C@]2(C)C[C@@H](O)CC2(C)C)=O)=C(C)CC1

Other Databases

CHEBI ID
176096
LIPIDBANK ID
VCA0047
PubChem CID
14515709
Carotenoid ID
CA00737

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.12
Molar Refractivity 183.71

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Created at
-
Updated at
26th Jan 2022