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

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vindesine

	Properties	Image
MNX_ID	MNXM113899
reference	chebi:36373
formula	C₄₃H₅₅N₅O₇
global charge	0
mol weight	753.941
InChIKey	HHJUWIANJFBDHT-KOTLKJBCSA-N
InChI	InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1
SMILES	CC[C@]1(O)C[C@H]2CN(CCC3=C(NC4=C3C=CC=C4)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

MNX internals

InChI (mnx)	InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1
SMILES (mnx)	[CH3:1][CH2:6][C@:39]1([OH:52])[CH2:21][C@@H:25]2[CH2:22][C@@:42]([C:29]3=[C:32]([O:54][CH3:4])[CH:20]=[C:31]4[C:28](=[CH:19]3)[C@:41]35[CH2:15][CH2:18][N:48]6[CH2:16][CH:10]=[CH:14][C@:40]([CH2:7][CH3:2])([C@@H:34]36)[C@@H:36]([OH:49])[C@@:43]([C:37](=[NH:44])[OH:50])([OH:53])[C@@H:35]5[N:46]4[CH3:3])([C:38](=[O:51])[O:55][CH3:5])[C:33]3=[C:27]([CH2:13][CH2:17][N:47]([CH2:23]2)[CH2:24]1)[C:26]1=[CH:11][CH:8]=[CH:9][CH:12]=[C:30]1[NH:45]3

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:36373 chebi:36373 HHJUWIANJFBDHT-KOTLKJBCSA-N	vindesine 3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine 3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine 3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine desacetylvinblastine amide methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate
hmdb:HMDB0250415 HHJUWIANJFBDHT-UHFFFAOYSA-N	Desacetylvinblastine amide 12-Ethyl-4-[17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0,.0,]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4,6,13-tetraene-10-carboximidate methyl 13-{10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,13-tetraen-4-yl}-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene-13-carboxylate vindesine
kegg.drug:D06304 keggD:D06304 HHJUWIANJFBDHT-KOTLKJBCSA-N	Vindesine (USAN/INN)
hmdb:HMDB0014454 HHJUWIANJFBDHT-KOTLKJBCSA-N	Vindesine 3-(Aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine 3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine Compound 112531 Desacetylvinblastine amide Desacetylvinblastine amide sulfate EG labo brand OF vindesine sulfate Eldisine Enison Lilly brand OF vindesine sulfate Sulfate, vindesine Vindesin Vindesine sulfate methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene-13-carboxylate vindesine
hmdb:HMDB14454 keggD:M_D06304	secondary/obsolete/fantasy identifier