cornin iridoid - PubChem Public Chemical Database

cornin iridoid - Substance Summary (SID 11990)

structure

Table of Contents

Drug and Chemical Information

Drug and Chemical Information: (Total:1)

Safety and Toxicology

TOXLINE - Citations to the toxicological literature

Data Source:

Depositor: KEGG
External ID: C09802

Properties Computed from Structure:

Molecular Weight	388.36646 [g/mol]
Molecular Formula	C₁₇H₂₄O₁₀
XLogP3-AA	-1.5
H-Bond Donor	4
H-Bond Acceptor	10
Rotatable Bond Count	5
Tautomer Count	3
Exact Mass	388.136947
MonoIsotopic Mass	388.136947
Topological Polar Surface Area	152
Heavy Atom Count	27
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom StereoCenter Count	9
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: methyl
(1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,
7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Canonical SMILES: CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES: C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]
([C@H](O3)CO)O)O)O
InChI: InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14
(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,
10+,11-,12+,13-,14+,16-,17-/m0/s1

InChIKey: HLXRWTJXGMHOFN-XJSNKYLASA-N

Substance Information:

SID 11990

Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 73467

Create Date: 2005-06-24

Related Substances:

Same: 10 Links
Same, Connectivity: 32 Links

Similar Substances: 444 Links

Depositor-Supplied Comments:

CAS: 548-37-8
LIPIDMAPS: LMPR0102070016
KNApSAcK: C00003102
3DMET: B03299