CTN-986

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H38O20
Molecular Weight	742.6321
Optical Activity	( - )
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C5=CC(O)=C(O)C=C5)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI

InChIKey=UPVDFUGORYNXMW-VCKCKQTPSA-N

InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,27+,28-,29+,30-,31-,32+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C32H38O20
Molecular Weight	742.6321
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 13
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:57:30 GMT 2023` Edited by `admin` on `Sat Dec 16 16:57:30 GMT 2023`
Record UNII	WL62JB5J9G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CTN-986

Code

English

CTN986

Code

English

APIORUTIN

Systematic Name

English

QUERCETIN-3-O-(2''-O-.BETA.-APIOFURANOSYL-6''-O-.ALPHA.-RHAMNOPYRANOSYL-.BETA.-GLUCOPYRANOSIDE

Systematic Name

English

3-((O-D-APIO-.BETA.-D-FURANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID20658067