ERGOTAMINE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H35N5O5
Molecular Weight	581.6615
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ERGOTAMINE

Structure Search

SMILES

[H][C@@]12CCCN1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](C)(NC(=O)[C@H]5CN(C)[C@]6([H])CC7=CNC8=C7C(=CC=C8)C6=C5)O[C@@]24O

InChI

InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N

InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C33H35N5O5
Molecular Weight	581.6615
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 14:59:19 UTC 2023` Edited by `admin` on `Fri Dec 15 14:59:19 UTC 2023`
Record UNII	PR834Q503T
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ERGOTAMINE

Official Name

English

ERGOTAMINE [HSDB]

Common Name

English

Ergotamine [WHO-DD]

Common Name

English

ERGOTAMINE [VANDF]

Common Name

English

ERGOTAMINE [MI]

Common Name

English

ergotamine [INN]

Common Name

English

NSC-95090

Code

English

5′α-benzyl-12′-hydroxy-2′-methyl-3′,6′,18-trioxoergotaman

Systematic Name

English

ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-

Common Name

English

CODERGOCRINE MESILATE IMPURITY C [EP IMPURITY]

Common Name

English

Classification Tree Code System Code

DEA NO.

8676

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

NDF-RT

N0000007621

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

NCI_THESAURUS

C47794

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

NDF-RT

N0000007621

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

WHO-ATC

N02CA72

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

WHO-VATC

QN02CA52

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

WHO-ATC

N02CA02

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

LIVERTOX

363

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

NDF-RT

N0000175766

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

WHO-ATC

N02CA52

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

WHO-VATC

QN02CA02

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

WHO-VATC

QN02CA72

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

Code System Code Type Description

DRUG CENTRAL

1043

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

INN

391

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

CAS

113-15-5

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

NCI_THESAURUS

C61751

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

EVMPD

SUB06598MIG

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

IUPHAR

149

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

CHEBI

64318

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

DRUG BANK

DB00696

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

MESH

D004878

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

EPA CompTox

DTXSID9043774

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

FDA UNII

PR834Q503T

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

LACTMED

Ergotamine

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

NSC

95090

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

DAILYMED

PR834Q503T

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

RXCUI

4025

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

RxNorm

SMS_ID

100000084579

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

MERCK INDEX

m4988

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

Merck Index

PUBCHEM

8223

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

HSDB

4076

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

WIKIPEDIA

ERGOTAMINE

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

ECHA (EC/EINECS)

204-023-9

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

ChEMBL

CHEMBL442

Created by admin on Fri Dec 15 14:59:19 UTC 2023 , Edited by admin on Fri Dec 15 14:59:19 UTC 2023

PRIMARY

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					MRU5XH3B48

ERGOTAMINE TARTRATE

SALT/SOLVATE -> PARENT

Amount:


					3M9XB8T9YE

ERGOTAMINE METHANESULFONATE

SALT/SOLVATE -> PARENT

Amount:


					NQI5D806LC

5-HYDROXYTRYPTAMINE RECEPTOR 2A

TARGET -> AGONIST

Amount:


					ZI18M2JAY5

5-HYDROXYTRYPTAMINE RECEPTOR 1D

TARGET -> AGONIST

Amount:


					UE9PX4FTL0

5-HYDROXYTRYPTAMINE RECEPTOR 1B

TARGET -> AGONIST

Amount:

Related Record Type Details


					W53L6FE61V

METHYLERGONOVINE

METABOLITE ACTIVE -> PARENT

Amount:

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ERGOLOID MESYLATES

PARENT -> IMPURITY

Amount:

Related Record Type Details


					PR834Q503T

ACTIVE MOIETY

Amount: