TANGSHENOSIDE I

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H42O18
Molecular Weight	678.633
Optical Activity	( - )
Defined Stereocenters	11 / 11
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=CC(\C=C\COC(=O)C[C@](C)(CC(O)=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

InChI

InChIKey=ABKPQICIFGNRAA-FPFGLZQYSA-N

InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H42O18
Molecular Weight	678.633
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:00:30 GMT 2023` Edited by `admin` on `Sat Dec 16 17:00:30 GMT 2023`
Record UNII	9WKT543Z4X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TANGSHENOSIDE I

Common Name

English

5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoicacid

Systematic Name

English

.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL

Systematic Name

English

4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE

Systematic Name

English

.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL

Systematic Name

English

.BETA.-D-GLUCOPYRANOSIDE, 4-(3-(4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL, (S-(E))-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID101045680