Structure database (LMSD)

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LM IDLMPR01070015
Common NameAstaxanthin glucoside
Systematic Name-
Synonyms-
Exact Mass
758.4394 (neutral)    Calculate m/z:
FormulaC46H62O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0013
PubChem CID70698921
InChIKeyRPOTZDWYDMWJPW-NXXVIKHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-
11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(
52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,1
7-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38?,41+,42?,43?,
44+/m0/s1
SMILES[C@@H]1(O)C(CO)O[C@H](C(O)C1O)O[C@@H]1C(=O)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=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
812.07Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP9.02Molar
Refractivity
221.66