CALENDULOSIDE D

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C54H88O23
Molecular Weight	1105.2627
Optical Activity	UNSPECIFIED
Defined Stereocenters	28 / 28
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]9(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C5[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]45C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C2(C)C)[C@@H]1O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O

InChI

InChIKey=MROYUZKXUGPCPD-QOLOFGRVSA-N

InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C54H88O23
Molecular Weight	1105.2627
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	28 / 28
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 20:17:53 UTC 2023` Edited by `admin` on `Fri Dec 15 20:17:53 UTC 2023`
Record UNII	836A2PAK5H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALENDULOSIDE D

Common Name

English

OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GALACTOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.)-

Common Name

English

Code System Code Type Description

FDA UNII

836A2PAK5H

Created by admin on Fri Dec 15 20:17:53 UTC 2023 , Edited by admin on Fri Dec 15 20:17:53 UTC 2023

PRIMARY

CAS

58231-98-4

Created by admin on Fri Dec 15 20:17:53 UTC 2023 , Edited by admin on Fri Dec 15 20:17:53 UTC 2023

PRIMARY

PUBCHEM

91617917

Created by admin on Fri Dec 15 20:17:53 UTC 2023 , Edited by admin on Fri Dec 15 20:17:53 UTC 2023

PRIMARY

EPA CompTox

DTXSID40206968

Created by admin on Fri Dec 15 20:17:53 UTC 2023 , Edited by admin on Fri Dec 15 20:17:53 UTC 2023

PRIMARY

Related Record Type Details


					P0M7O4Y7YD

CALENDULA OFFICINALIS FLOWER

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

CALENDULA OFFICINALIS FLOWER terpenoid