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

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Granadaene

	Properties	Image
MNX_ID	MNXM1130728
reference	lipidmapsM:LMFA08020282
formula	C₃₉H₅₂N₂O₈
global charge	0
mol weight	676.851
InChIKey	PPFISAQUKQQDHW-MXBVYNHDSA-N
InChI	InChI=1S/C39H52N2O8/c1-31(48-39-37(45)36(44)35(43)32(2)49-39)27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-34(42)41-33(38(46)47)28-26-30-40/h3-25,29,31-33,35-37,39,43-45H,26-28,30,40H2,1-2H3,(H,41,42)(H,46,47)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+,29-25+/t31-,32+,33+,35+,36-,37-,39-/m1/s1
SMILES	C[C@H](C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CCCN)C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C39H52N2O8/c1-31(48-39-37(45)36(44)35(43)32(2)49-39)27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-34(42)41-33(38(46)47)28-26-30-40/h3-25,29,31-33,35-37,39,43-45H,26-28,30,40H2,1-2H3,(H,41,42)(H,46,47)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+,29-25+/t31-,32+,33+,35+,36-,37-,39-/m1/s1
SMILES (mnx)	[CH3:1][C@H:31]([CH2:27]/[CH:24]=[CH:22]/[CH:20]=[CH:18]/[CH:16]=[CH:14]/[CH:12]=[CH:10]/[CH:8]=[CH:6]/[CH:4]=[CH:3]/[CH:5]=[CH:7]/[CH:9]=[CH:11]/[CH:13]=[CH:15]/[CH:17]=[CH:19]/[CH:21]=[CH:23]/[CH:25]=[CH:29]/[C:34](=[N:41]/[C@@H:33]([CH2:28][CH2:26][CH2:30][NH2:40])[C:38](=[O:46])[OH:47])[OH:42])[O:48][C@H:39]1[C@H:37]([OH:45])[C@H:36]([OH:44])[C@@H:35]([OH:43])[C@H:32]([CH3:2])[O:49]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
lipidmaps:LMFA08020282 lipidmapsM:LMFA08020282 PPFISAQUKQQDHW-MXBVYNHDSA-N	Granadaene (2S)-5-amino-2-(27R-O-alpha-L-rhamnopyranosyl-2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E-octacosadodecaenoyl)pentanoic acid 12-Granadaene alpha-N-(27R-O-alpha-L-rhamnopyranosyl-2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E-octacosadodecaenoyl) L-ornithine
CHEBI:198691 chebi:198691 PPFISAQUKQQDHW-TYXFIOLASA-N	Granadaene 5-amino-2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-27-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoyl]amino]pentanoic acid