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

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

Feedback

myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-1-aminocyclopropane-1-carboxyl-acetyl-aminomethyl-1,3-thiazole-4-carboxy-2-(aminomethyl)-1,3-thiazole-4-carboxyl-[ClbK polyketide synthase]

	Properties	Image
MNX_ID	MNXM1134032
reference	metacycM:C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS
formula	C₅₅H₈₃N₁₁O₁₇PS₃*₂
global charge	-1
mol weight
InChIKey
InChI
SMILES	[]N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1csc([C@H](N)C(=O)c2csc(CNC(=O)CC(=O)C3(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC3)n2)n1)C([])=O

MNX internals

InChI (mnx)	InChI=1/C57H90N11O17PS3/c1-7-8-9-10-11-12-13-14-15-16-17-18-45(74)65-38(28-43(58)72)52(79)64-35(2)19-20-37(70)27-47(76)68-57(22-23-57)42(71)29-46(75)63-30-48-66-40(32-88-48)50(77)49(59)54-67-41(33-89-54)55(81)87-26-25-61-44(73)21-24-62-53(80)51(78)56(4,5)34-85-86(82,83)84-31-39(60-6)36(3)69/h32-33,35,38-39,49,51,60,78H,7-31,34,59H2,1-6H3,(H2,58,72)(H,61,73)(H,62,80)(H,63,75)(H,64,79)(H,65,74)(H,68,76)(H,82,83)/t35-,38+,39-,49+,51-/m0/s1/i3+1,6+1
SMILES (mnx)	[CH3:1][CH2:5][13CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:43]([NH:63][C@@H:37]([CH2:26][C:41]([CH3:57])=[O:70])[C:50]([NH:62][C@@H:34]([CH3:2])[CH2:17][CH2:18][C:36]([CH2:25][C:45]([NH:66][C:55]1([C:40]([CH2:27][C:44]([NH:61][CH2:28][c:46]2[n:64][c:38]([C:48]([C@@H:47]([c:52]3[n:65][c:39]([C:53](=[O:79])[O:85][CH2:24][CH2:23][NH:59][C:42]([CH2:19][CH2:22][NH:60][C:51]([C@H:49]([C:54]([13CH3:3])([CH3:4])[CH2:33][O:83][O:84]([OH:80])(=[O:81])[O:82][CH2:30][C@@H:35]([C:29](=[NH:67])[SH:88])[CH2:56][SH:89])[OH:76])=[O:78])=[O:71])[cH:32][s:87]3)[NH2:58])=[O:75])[cH:31][pH:86]2)=[O:73])=[O:69])[CH2:20][CH2:21]1)=[O:74])=[NH:68])=[O:77])=[O:72]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS metacycM:C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS	myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-1-aminocyclopropane-1-carboxyl-acetyl-aminomethyl-1,3-thiazole-4-carboxy-2-(aminomethyl)-1,3-thiazole-4-carboxyl-[ClbK polyketide synthase]