PUNICALAGIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C48H28O30
Molecular Weight	1084.7179
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O[C@@H]1COC(=O)C2=CC(O)=C(O)C(O)=C2C3=C4C(=O)OC5=C(O)C(O)=C(C6=C5C4=C(OC6=O)C(O)=C3O)C7=C(C=C(O)C(O)=C7O)C(=O)O[C@H]1[C@@H]8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C%10=C(O)C(O)=C(O)C=C%10C(=O)O[C@H]8C=O

InChI

InChIKey=SKNLUADAGHCXKF-MUUXQOATSA-N

InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2/t15-,16+,39-,40-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C48H28O30
Molecular Weight	1084.7179
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:12:00 UTC 2023` Edited by `admin` on `Sat Dec 16 09:12:00 UTC 2023`
Record UNII	9S9XW36W2A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PUNICALAGIN

Common Name

English

D-Glucose, cyclic 4,6-[(2S,2′S)-2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] cyclic 2,3-[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate]

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID40894768