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

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apalcillin

	Properties	Image
MNX_ID	MNXM119241
reference	chebi:51691
formula	C₂₅H₂₃N₅O₆S
global charge	0
mol weight	521.555
InChIKey	XMQVYNAURODYCQ-SLFBBCNNSA-N
InChI	InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1
SMILES	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=C(O)C4=C(C=CC=N4)N=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O

MNX internals

InChI (mnx)	InChI=1/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[C@H:19]([C:24](=[O:35])[OH:36])[N:30]2[C:22](=[O:34])[C@@H:17]([N:29]=[C:21]([C@@H:15]([C:12]3=[CH:7][CH:4]=[CH:3][CH:5]=[CH:8]3)[N:28]=[C:20]([C:13]3=[CH:11][NH:27][C:14]4=[C:16]([C:18]3=[O:31])[N:26]=[CH:10][CH:6]=[CH:9]4)[OH:32])[OH:33])[C@H:23]2[S:37]1

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:51691 chebi:51691 XMQVYNAURODYCQ-SLFBBCNNSA-N	apalcillin (2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid apalcilina apalcilline apalcillinum
hmdb:HMDB0248504 XMQVYNAURODYCQ-UHFFFAOYSA-N	Apalcillin 3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1,4-dihydro-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 3,3-dimethyl-7-oxo-6-{2-[(4-oxo-1H-1,5-naphthyridin-3-yl)formamido]-2-phenylacetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CHEBI:51699 chebi:51699 XMQVYNAURODYCQ-SLFBBCNNSA-M	apalcillin(1-) (2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate