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+].CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7C6=C[C@H](O)[C@]89C(=O)O[C@@](C)([C@@H]%10CCC(C)(C)O%10)[C@@]8(O)CC[C@@]79C)C5(C)C)OS([O-])(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

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	22.98976928
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 `Mon Mar 31 22:11:48 GMT 2025` Edited by `admin` on `Mon Mar 31 22:11:48 GMT 2025`
Record UNII	1EV65QT62C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

HOLOTHURIN A

Preferred Name

English

Code System Code Type Description

CAS

38-26-6

Created by admin on Mon Mar 31 22:11:48 GMT 2025 , Edited by admin on Mon Mar 31 22:11:48 GMT 2025

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PUBCHEM

23675050

Created by admin on Mon Mar 31 22:11:48 GMT 2025 , Edited by admin on Mon Mar 31 22:11:48 GMT 2025

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FDA UNII

1EV65QT62C

Created by admin on Mon Mar 31 22:11:48 GMT 2025 , Edited by admin on Mon Mar 31 22:11:48 GMT 2025

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EPA CompTox

DTXSID601018905

Created by admin on Mon Mar 31 22:11:48 GMT 2025 , Edited by admin on Mon Mar 31 22:11:48 GMT 2025

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