MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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ergotamine

MNXM17562 is deprecated and here replaced by MNXM731772
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM731772
reference	chebi:64318
formula	C₃₃H₃₅N₅O₅
global charge	0
mol weight	581.673
InChIKey	XCGSFFUVFURLIX-VFGNJEKYSA-N
InChI	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
SMILES	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C=C2C3=C4C(=CNC4=CC=C3)C[C@H]21

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][C@:32]1([N:35]=[C:29]([C@@H:21]2[CH:15]=[C:23]3[C:22]4=[C:28]5[C:20](=[CH:17][NH:34][C:24]5=[CH:11][CH:6]=[CH:10]4)[CH2:16][C@H:25]3[N:36]([CH3:2])[CH2:18]2)[OH:39])[C:31](=[O:41])[N:38]2[C@@H:26]([CH2:14][C:19]3=[CH:8][CH:4]=[CH:3][CH:5]=[CH:9]3)[C:30](=[O:40])[N:37]3[CH2:13][CH2:7][CH2:12][C@H:27]3[C@:33]2([OH:42])[O:43]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:64318 chebi:64318 XCGSFFUVFURLIX-VFGNJEKYSA-N	ergotamine (5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione (5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione 12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione Ergotamin Gynergen ergotamina ergotaminum
kegg.drug:D07906 keggD:D07906 XCGSFFUVFURLIX-VFGNJEKYSA-N	Ergotamine (INN)
hmdb:HMDB0014834 XCGSFFUVFURLIX-VFGNJEKYSA-N	Ergotamine (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide (5'a)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione (5'alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione (5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione 12'-Hydroxy-2'-methyl-5'a-(phenylmethyl)ergotaman-3',6',18-trione 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione Cornutamine Ergo kranit Ergo sanol Ergo-kranit ErgoKranit Ergodryl mono Ergomar Ergostat Ergotamin Ergotamina Ergotamine tartrate Ergotamine tartrate (2:1) Ergotaminine Ergotaminum Gynergen Krewel brand OF ergotamine tartrate Lingraine Lotus brand OF ergotamine tartrate Pfizer brand OF ergotamine tartrate Sanofi winthrop brand OF ergotamine tartrate Tartrate, ergotamine ergomar mono, Ergodryl
seed.compound:cpd04714 seedM:cpd04714 XCGSFFUVFURLIX-VFGNJEKYSA-N	Ergotamine ergopeptine ergotamin ergotamine
CHEBI:190463 chebi:190463 XCGSFFUVFURLIX-VFGNJEKYSA-O	ergotamine 8beta-{[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium ergotamine cation ergotamine(1+)
metacyc.compound:CPD-12363 metacycM:CPD-12363 XCGSFFUVFURLIX-VFGNJEKYSA-O	ergotamine ergopeptine ergotamin
hmdb:HMDB14834 keggD:M_D07906 seedM:M_cpd04714	secondary/obsolete/fantasy identifier