Structure Database (LMSD)

Common Name
Hurghadin
Systematic Name
(3R,3'R)-3,3'-Dihydroxy-2,2'-dinor-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070864
Formula
C38H48O4
Exact Mass
Calculate m/z
568.355261
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
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
Hexabranchus sanguineus (#190924)
Gastropoda (#6448)
Structure of the pigment of the Red Sea nudibranch Hexabranchus sanguineus,
Tetrahedron Letts, 1998

String Representations

InChiKey (Click to copy)
MKGRMAIAGDEUTL-PGPRTQMZSA-N
InChi (Click to copy)
InChI=1S/C38H48O4/c1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-24,35-36,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-/m0/s1
SMILES (Click to copy)
C1(=C(C)C(=O)[C@H](O)C1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](O)C1(C)C

Other Databases

PubChem CID
21774973
Carotenoid ID
CA00571

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 642.08
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.70
Molar Refractivity 176.74

Admin

Created at
17th Nov 2021
Updated at
18th Dec 2021