1-CAFFEOYLQUINIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H18O9
Molecular Weight	354.3087
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O

InChI

InChIKey=GWTUHAXUUFROTF-JUHZACGLSA-N

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C16H18O9
Molecular Weight	354.3087
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:35:04 UTC 2023` Edited by `admin` on `Sat Dec 16 08:35:04 UTC 2023`
Record UNII	8WO78APH4R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-CAFFEOYLQUINIC ACID

Common Name

English

1-O-CAFFEOYLQUINIC ACID

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 1-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-

Systematic Name

English

CYCLOHEXANECARBOXYLIC ACID, 1,3,4,5-TETRAHYDROXY-, (-)-, 1-(3,4-DIHYDROXYCINNAMATE)

Systematic Name

English

CYCLOHEXANECARBOXYLIC ACID, 1-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-

Systematic Name

English

NPLC-0528

Code

English

TRANS-1-O-CAFFEOYLQUINIC ACID

Common Name

English

1-CQA

Common Name

English

Code System Code Type Description

CHEBI

136555

Created by admin on Sat Dec 16 08:35:04 UTC 2023 , Edited by admin on Sat Dec 16 08:35:04 UTC 2023

PRIMARY

FDA UNII

8WO78APH4R

Created by admin on Sat Dec 16 08:35:04 UTC 2023 , Edited by admin on Sat Dec 16 08:35:04 UTC 2023

PRIMARY

CAS

1241-87-8

Created by admin on Sat Dec 16 08:35:04 UTC 2023 , Edited by admin on Sat Dec 16 08:35:04 UTC 2023

NON-SPECIFIC STEREOCHEMISTRY

CAS

928005-87-2

Created by admin on Sat Dec 16 08:35:04 UTC 2023 , Edited by admin on Sat Dec 16 08:35:04 UTC 2023

PRIMARY