ISOBACCHAROL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H40O10
Molecular Weight	548.6219
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H](O)[C@@H]1OC[C@H](O)[C@@H](C)CC(=O)OC[C@]23C[C@@H](O)C(C)=C[C@H]2O[C@@H]4C[C@@H](OC(=O)C=C\C=C\1)[C@@]3(C)[C@]45CO5

InChI

InChIKey=PYYBXMVTBWYBDY-RLRSATNQSA-N

InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6-/t17-,18-,19+,20-,21+,22+,23+,24+,27+,28+,29-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C29H40O10
Molecular Weight	548.6219
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 17:44:27 GMT 2025` Edited by `admin` on `Tue Apr 01 17:44:27 GMT 2025`
Record UNII	J5315QE66D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOBACCHAROL

Common Name

English

BACCHARIN B2

Preferred Name

English

BACCHARINOID B 2

Common Name

English

VERRUCARIN A, 7'-DEOXO-2'-DEOXY-4',8-DIHYDROXY-7'-(1-HYDROXYETHYL)-, (4'R,7'R(S),8R)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID30420010

Created by admin on Tue Apr 01 17:44:27 GMT 2025 , Edited by admin on Tue Apr 01 17:44:27 GMT 2025

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PUBCHEM

46883114

Created by admin on Tue Apr 01 17:44:27 GMT 2025 , Edited by admin on Tue Apr 01 17:44:27 GMT 2025

PRIMARY

CAS

71748-64-6

Created by admin on Tue Apr 01 17:44:27 GMT 2025 , Edited by admin on Tue Apr 01 17:44:27 GMT 2025

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FDA UNII

J5315QE66D

Created by admin on Tue Apr 01 17:44:27 GMT 2025 , Edited by admin on Tue Apr 01 17:44:27 GMT 2025

PRIMARY