Structure Database (LMSD)

Common Name
Synechoxanthin
Systematic Name
(all-trans)-chi,chi-Carotene-18,18'-dioic acid
Synonyms
LM ID
LMPR01071048
Formula
C40H44O4
Exact Mass
Calculate m/z
588.32396
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
Picosynechococcus sp. PCC 7002 (#32049)
Cyanophyceae (#3028117)
Synechoxanthin, an aromatic C40 xanthophyll that is a major carotenoid in the cyanobacterium Synechococcus sp. PCC 7002.,
J Nat Prod, 2008
Pubmed ID: 18715035

String Representations

InChiKey (Click to copy)
BFYXFUUHZKWAJW-TUOVYMBRSA-N
InChi (Click to copy)
InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+
SMILES (Click to copy)
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=C/C2C=CC(C(=O)O)=C(C)C=2C)\C)=CC=C1C(=O)O

Other Databases

PubChem CID
44237248
Carotenoid ID
CA00779

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 2
Rotatable Bonds 12
Van der Waals Molecular Volume 644.32
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.50
Molar Refractivity 186.27

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022