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

Feedback

Heparin

	Properties	Image
MNX_ID	MNXM727240
reference	sabiorkM:5060
formula	C₂₆H₄₀N₂O₃₆S₅*₂
global charge	0
mol weight
InChIKey
InChI
SMILES	[]O[C@H]1[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)C([])O[C@@H]4COS(=O)(=O)O)O[C@@H]3C(=O)O)O[C@@H]2CO)O[C@H]1C(=O)O

MNX internals

InChI (mnx)	InChI=1/C28H46N2O36S5/c1-6-10(29-7(2)32)12(33)15(9(57-6)5-56-68(43,44)45)59-27-21(66-71(52,53)54)14(35)19(23(63-27)25(38)39)61-26-11(30-67(40,41)42)17(64-69(46,47)48)16(8(4-31)58-26)60-28-20(65-70(49,50)51)13(34)18(55-3)22(62-28)24(36)37/h6,8-23,26-28,30-31,33-35H,4-5H2,1-3H3,(H,29,32)(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t6?,8-,9-,10+,11-,12-,13+,14+,15-,16-,17-,18+,19+,20-,21-,22-,23+,26-,27-,28-/m1/s1/i1+1,3+1
SMILES (mnx)	[13CH3:1][CH:6]1[C@H:10]([N:29]=[C:7]([CH3:2])[OH:32])[C@@H:12]([OH:33])[C@H:15]([O:59][C@H:27]2[C@H:21]([O:66][S:71]([OH:52])(=[O:53])=[O:54])[C@@H:14]([OH:35])[C@H:19]([O:61][C@@H:26]3[C@H:11]([NH:30][S:67]([OH:40])(=[O:41])=[O:42])[C@@H:17]([O:64][S:69]([OH:46])(=[O:47])=[O:48])[C@H:16]([O:60][C@H:28]4[C@H:20]([O:65][S:70]([OH:49])(=[O:50])=[O:51])[C@@H:13]([OH:34])[C@H:18]([O:55][13CH3:3])[C@H:22]([C:24](=[O:36])[OH:37])[O:62]4)[C@@H:8]([CH2:4][OH:31])[O:58]3)[C@@H:23]([C:25](=[O:38])[OH:39])[O:63]2)[C@@H:9]([CH2:5][O:56][S:68]([OH:43])(=[O:44])=[O:45])[O:57]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
sabiork.compound:5060 sabiorkM:5060	Heparin Enoxaparin
sabiork.compound:5320 sabiorkM:5320	Heparan sulfate Heparin monosulfate Heparin sulfate Heparitin sulfate