HOLOTHURIN A

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C54H85O27S.Na
Molecular Weight	1221.291
Optical Activity	UNSPECIFIED
Defined Stereocenters	29 / 29
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[H][C@]1(CCC(C)(C)O1)[C@]2(C)OC(=O)[C@]34[C@@H](O)C=C5[C@@]([H])(CC[C@@]6([H])C(C)(C)[C@H](CC[C@]56C)O[C@@H]7OC[C@@H](OS([O-])(=O)=O)[C@H](O)[C@H]7O[C@@H]8O[C@H](C)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]8O)[C@]3(C)CC[C@]24O

InChI

InChIKey=KXDQPKMJSMCBEY-VOFJYVFSSA-M

InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C54H85O27S
Molecular Weight	1198.302
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	29 / 29
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:35:52 GMT 2023` Edited by `admin` on `Sat Dec 16 08:35:52 GMT 2023`
Record UNII	1EV65QT62C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

HOLOTHURIN A

Common Name

English

Code System Code Type Description

CAS

38-26-6

Created by admin on Sat Dec 16 08:35:52 GMT 2023 , Edited by admin on Sat Dec 16 08:35:52 GMT 2023

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PUBCHEM

23675050

Created by admin on Sat Dec 16 08:35:52 GMT 2023 , Edited by admin on Sat Dec 16 08:35:52 GMT 2023

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FDA UNII

1EV65QT62C

Created by admin on Sat Dec 16 08:35:52 GMT 2023 , Edited by admin on Sat Dec 16 08:35:52 GMT 2023

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EPA CompTox

DTXSID601018905

Created by admin on Sat Dec 16 08:35:52 GMT 2023 , Edited by admin on Sat Dec 16 08:35:52 GMT 2023

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