Depositor: KEGG
External ID: C10458

Molecular Weight	428.43032 [g/mol]
Molecular Formula	C20H28O10
XLogP3-AA	-0.9
H-Bond Donor	6
H-Bond Acceptor	10
Rotatable Bond Count	8
Exact Mass	428.168247
MonoIsotopic Mass	428.168247
Topological Polar Surface Area	158
Heavy Atom Count	30
Formal Charge	0
Complexity	554
Isotope Atom Count	0
Defined Atom StereoCenter Count	8
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,
4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-
enylphenoxy)oxane-3,4,5-triol
Canonical SMILES: C=CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Isomeric SMILES: C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@]
(CO3)(CO)O)O)O)O)O
InChI: InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13
(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,
8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1
InChIKey: HLTAEJNADMCLOV-LTRJMQNCSA-N

SID 12641   
CID 442789   
Related Substances:

Similar Substances: 1002 Links

CAS: 499-33-2
KNApSAcK: C00002745
3DMET: B03863