Structure Database (LMSD)

Common Name
Nigroxanthin
Systematic Name
3',4'-Didehydro-β,γ-carotene-3,6'-diol
Synonyms
LM ID
LMPR01070965
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
Status
Curated
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
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Nigroxanthin (3′,4′-Didehydro- β,γ-carotene-3,6′-diol), a New Carotenoid Isolated from Paprika (Capsicum annuum var. longum nigrum)

String Representations

InChiKey (Click to copy)
BYJIOUBZISYXSQ-JEFJXCMXSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+
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/C2(O)C(=C)C=CCC2(C)C)=C(C)CC1O

Other Databases

PubChem CID
131752157
Carotenoid ID
CA00679

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.90
Molar Refractivity 185.10

Admin

Created at
17th Nov 2021
Updated at
6th Jan 2022