Structure Database (LMSD)

Common Name
alpha-Isocryptoxanthin
Systematic Name
(4R,6'R)-β,ε-Caroten-4-ol
Synonyms
LM ID
LMPR01070898
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
Status
Active
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
Heliocidaris tuberculata (#7635)
Echinoidea (#7625)
Carotenoids in sea urchins,
Dev Aquac Fish Sci, 2001

String Representations

InChiKey (Click to copy)
XKZNJISAWCILGX-TXARODSRSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36,38,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38+/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@H]2C(C)=CCCC2(C)C)=C(C)[C@H](O)C1

Other Databases

PubChem CID
163000534
Carotenoid ID
CA00595

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 655.59
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.72
Molar Refractivity 183.22

Admin

Created at
17th Nov 2021
Updated at
22nd Dec 2021