Structure Database (LMSD)

Common Name
Nitro-Astaxanthin
Systematic Name
(15Z)-15-Nitro-3,3'-dihydroxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070810
Formula
C40H51NO6
Exact Mass
Calculate m/z
641.371639
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
synthetic construct (#32630)
Carotenoids as natural functional pigments.,
J Nat Med, 2020
Pubmed ID: 31588965

String Representations

InChiKey (Click to copy)
YDVSAYDEYSDXDI-FVEAXDNBSA-N
InChi (Click to copy)
InChI=1S/C40H51NO6/c1-26(13-11-14-27(2)18-21-33-30(5)37(44)35(42)24-39(33,7)8)17-20-32(41(46)47)23-29(4)16-12-15-28(3)19-22-34-31(6)38(45)36(43)25-40(34,9)10/h11-23,35-36,42-43H,24-25H2,1-10H3/b13-11+,16-12+,21-18+,22-19+,26-17+,27-14+,28-15+,29-23+,32-20+
SMILES (Click to copy)
C(/[N+](=O)[O-])(\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)(C)CC(O)C(=O)C=1C

Other Databases

PubChem CID
171120695
Carotenoid ID
CA01245

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 702.62
Topological Polar Surface Area 117.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 9.08
Molar Refractivity 191.91

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021