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

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Penitrem C

	Properties	Image
MNX_ID	MNXM1100374
reference	keggC:C20795
formula	C₃₇H₄₄ClNO₄
global charge	0
mol weight	602.215
InChIKey	BVVRIERIEDMORG-UWOVGSIKSA-N
InChI	InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26+,27+,31-,32+,35-,36-,37-/m1/s1
SMILES	C=C1CC2=C(Cl)C=C3NC4=C5C3=C2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)C3=C[C@@H](O)[C@@H](C(=C)C)O[C@H]3CC[C@]2(C)[C@@]41C

MNX internals

InChI (mnx)	InChI=1/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26+,27+,31-,32+,35-,36-,37-/m1/s1
SMILES (mnx)	[CH2:1]=[C:16]([CH3:2])[C@@H:31]1[C@H:25]([OH:40])[CH:14]=[C:21]2[C@H:26]([CH2:9][CH2:10][C@:35]3([CH3:6])[C@:36]4([CH3:7])[C@@H:20]([CH2:8][CH2:11][C@@:37]23[OH:41])[C@H:32]2[C:30]3=[C:33]4[NH:39][C:24]4=[C:29]3[C:28]3=[C:19]([CH2:12][C:17](=[CH2:3])[C@H:18]5[CH2:13][C@@H:22]([C@H:27]53)[C:34]([CH3:4])([CH3:5])[O:43]2)[C:23]([Cl:38])=[CH:15]4)[O:42]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
seed.compound:cpd31354 seedM:cpd31354 kegg.compound:C20795 keggC:C20795 BVVRIERIEDMORG-UWOVGSIKSA-N	Penitrem C
CHEBI:190262 chebi:190262 BVVRIERIEDMORG-UHFFFAOYSA-N	Penitrem C (1S,2R,5S,8R,9R,11S,14R,15S,24S,26S,27S)-20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol 20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol
keggC:M_C20795 seedM:M_cpd31354	secondary/obsolete/fantasy identifier