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

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Jubanine B

	Properties	Image
MNX_ID	MNXM127013
reference	chebi:187729
formula	C₄₃H₄₇N₅O₆
global charge	0
mol weight	729.878
InChIKey	FJSKSYVNULWVAZ-XTQSDGFTSA-N
InChI	InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+
SMILES	COC1=CC=C2C=C1/C=C/NC(=O)C(CC1=CC=CC=C1)NC(=O)C1C(CCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C)C)O2

MNX internals

InChI (mnx)	InChI=1/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+/t34?,35?,36?,38?,39?
SMILES (mnx)	[CH3:1][N:47]([CH3:2])[CH:36]([CH2:27][C:31]1=[CH:17][CH:11]=[CH:6][CH:12]=[CH:18]1)[C:41](=[N:46][CH:35]([CH2:26][C:30]1=[CH:15][CH:9]=[CH:5][CH:10]=[CH:16]1)[C:43]([N:48]1[CH2:24][CH2:22][CH:38]2[CH:39]1[C:42]([OH:51])=[N:45][CH:34]([CH2:25][C:29]1=[CH:13][CH:7]=[CH:4][CH:8]=[CH:14]1)/[C:40]([OH:49])=[N:44]\[CH:23]=[CH:21]\[C:32]1=[C:37]([O:53][CH3:3])[CH:20]=[CH:19][C:33](=[CH:28]1)[O:54]2)=[O:52])[OH:50]

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:187729 chebi:187729 FJSKSYVNULWVAZ-XTQSDGFTSA-N	Jubanine B N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
hmdb:HMDB0030206 FJSKSYVNULWVAZ-XTQSDGFTSA-N	Jubanine B (Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid 4-(Benzoylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid 4-(Benzoylamino)-5-hydroxynaphthalene-2,7-disulphonic acid 4-Benzamido-5-hydroxy-2,7-naphthalenedisulfonic acid 8-(Benzoylamino)-1-hydroxy-3,6-naphthalenedisulfonic acid 8-Benzamido-1-hydroxy-3,6-naphthalenedisulfonic acid 8-Benzamido-1-naphthol-3,6-disulfonic acid N-Benzoyl H-acid N-Benzoyl-H acid N-{1-[(13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropanimidate
hmdb:HMDB30206	secondary/obsolete/fantasy identifier