Structure Database (LMSD)

Common Name
Neurosporaxanthin beta-D-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPR01070207
Formula
C41H56O7
Exact Mass
Calculate m/z
660.402605
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]

String Representations

InChiKey (Click to copy)
YSGAYBLYIWOPCW-JMMITHPASA-N
InChi (Click to copy)
InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37+,38-,40+/m1/s1
SMILES (Click to copy)
C1(=C(C)CCCC1(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(/C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=O)\C

Other Databases

LIPIDBANK ID
VCA1125
PubChem CID
21776963
Carotenoid ID
CA00842

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 722.99
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.09
Molar Refractivity 197.73

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Created at
-
Updated at
13th Sep 2021