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Bn-NCC-1

PropertiesImage
MNX_IDMNXM119855 Image of MNXM119855
referencechebi:168525
formulaC37H40N4O11
global charge0
mol weight716.744
InChIKeyGVQYIMKPSDOTAH-UHFFFAOYSA-N
InChIInChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
SMILESC=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCOC(=O)CC(=O)O)C(C)=C(C=O)N3)N4)N2)NC1=O
MNX internals
InChI (mnx)InChI=1/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)/t23?,31?,32? Image of MNXM119855
SMILES (mnx)[CH2:1]=[CH:6][C:19]1=[C:15]([CH3:2])[CH:23]([CH2:11][C:22]2=[C:17]([CH3:4])[C:21]([CH2:7][CH2:8][C:27](=[O:43])[OH:44])=[C:33]([CH:31]3[CH:32]([C:37](=[O:50])[OH:51])[C:35](=[O:48])[C:30]4=[C:34]3[NH:40][C:24]([CH2:12][C:25]3=[C:20]([CH2:9][CH2:10][O:52][C:29]([CH2:13][C:28](=[O:45])[OH:46])=[O:47])[C:16]([CH3:3])=[C:26]([CH:14]=[O:42])[NH:38]3)=[C:18]4[CH3:5])[NH:39]2)[N:41]=[C:36]1[OH:49]
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Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:168525
chebi:168525
GVQYIMKPSDOTAH-UHFFFAOYSA-N 		Bn-NCC-1
2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-ormyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
hmdb:HMDB0038229
GVQYIMKPSDOTAH-UHFFFAOYSA-N 		Bn-NCC-1
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate

hmdb:HMDB38229 		secondary/obsolete/fantasy identifier