Structure database (LMSD)

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LM IDLMPR01070017
Common NameAdonixanthin 3-glucoside
Systematic Name-
Synonyms-
Exact Mass
744.4601 (neutral)    Calculate m/z:
FormulaC46H64O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0015
PubChem CID16061190
InChIKeyLOISLDIJCYHBBP-NAGSEYDASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-36-33(5)25-35(48)26-45(36,7)8)15-11-
12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(27-46(37,9)10)53-44-43(52)42(51)
41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,1
7-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,38+,39?,41?,42?,43?,
44?/m1/s1
SMILESC1(/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[C@@H](O)CC2(C)C
)=C(C)C(=O)[C@@H](OC2C(O)C(O)C(O)C(CO)O2)CC1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
805.92Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP9.84Molar
Refractivity
221.27