Azaspiracid 2

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C48H73NO12
Molecular Weight	856.0927
Optical Activity	UNSPECIFIED
Defined Stereocenters	20 / 20
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC(C)=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@H](O)[C@]5(O)O[C@@H]([C@@H](C)C[C@H]5C)C(=C)C[C@@]67C[C@@H](C)C[C@@H](O6)[C@@]8([H])O[C@]9(C[C@@]8([H])O7)NC[C@H](C)C[C@@H]9C

InChI

InChIKey=FWMJPUBOGPIFOU-YJOHIIMASA-N

InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29-,31-,32+,33+,34+,35+,36+,37?,38-,39+,41-,42+,43-,44+,45-,46-,47+,48+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C48H73NO12
Molecular Weight	856.0927
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	20 / 20
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:15:06 UTC 2023` Edited by `admin` on `Sat Dec 16 19:15:06 UTC 2023`
Record UNII	X72J9K9VVH
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

Azaspiracid 2

Common Name

English

4-Pentenoic acid, 5-[(2R,2′R,2′′R,3aS,6S,6′′S,7aS)-2-[(S)-[(2R,3R,5S,6S)-6-[1-[[(2R,3′R,3aS,5S,5′S,7R,9R,9aS)-hexahydro-3′,5′,7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2′-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy

Systematic Name

English

(4E)-5-[(2R,2′R,2′′R,3aS,6S,6′′S,7aS)-2-[(S)-[(2R,3R,5S,6S)-6-[1-[[(2R,3′R,3aS,5S,5′S,7R,9R,9aS)-Hexahydro-3′,5′,7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2′-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-3,5-dimethyl

Systematic Name

English

(-)-Azaspiracid 2

Common Name

English

8-Methylazaspiracid

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID80849595

Created by admin on Sat Dec 16 19:15:06 UTC 2023 , Edited by admin on Sat Dec 16 19:15:06 UTC 2023

PRIMARY

FDA UNII

X72J9K9VVH

Created by admin on Sat Dec 16 19:15:06 UTC 2023 , Edited by admin on Sat Dec 16 19:15:06 UTC 2023

PRIMARY

CAS

265996-92-7

Created by admin on Sat Dec 16 19:15:06 UTC 2023 , Edited by admin on Sat Dec 16 19:15:06 UTC 2023

PRIMARY

Related Record Type Details


					K55U2X75KJ

Azadinium spinosum

PARENT -> CONSTITUENT ALWAYS PRESENT

Amount: