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

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CL(18:2(9Z,12Z)/18:0/22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

	Properties	Image
MNX_ID	MNXM123026
reference	hmdb:HMDB0058730
formula	C₈₅H₁₅₂O₁₇P₂
global charge	0
mol weight	1508.082
InChIKey	YRAGGPHQDIDASV-RESZQKSLSA-N
InChI	InChI=1S/C85H152O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37,39-41,46,50,58,62,79-81,86H,5-20,23-24,27-32,35-36,38,42-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,37-33-,40-39-,41-34-,50-46-,62-58-/t79-,80+,81+/m0/s1
SMILES	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

MNX internals

InChI (mnx)	InChI=1/C85H152O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37,39-41,46,50,58,62,79-81,86H,5-20,23-24,27-32,35-36,38,42-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,37-33-,40-39-,41-34-,50-46-,62-58-/t79-,80+,81+/m0/s1
SMILES (mnx)	[CH3:1][CH2:5][CH2:9][CH2:13][CH2:17]/[CH:21]=[CH:25]\[CH2:29]/[CH:33]=[CH:37]\[CH2:38]/[CH:39]=[CH:40]\[CH2:44]/[CH:46]=[CH:50]\[CH2:54]/[CH:58]=[CH:62]\[CH2:66][CH2:70][C:83](=[O:88])[O:96][CH2:76][C@H:81]([CH2:78][O:100][P:104]([OH:93])(=[O:94])[O:98][CH2:74][C@H:79]([CH2:73][O:97][P:103]([OH:91])(=[O:92])[O:99][CH2:77][C@@H:80]([CH2:75][O:95][C:82]([CH2:69][CH2:65][CH2:61][CH2:57][CH2:53][CH2:49][CH2:45]/[CH:41]=[CH:34]\[CH2:30]/[CH:26]=[CH:22]\[CH2:18][CH2:14][CH2:10][CH2:6][CH3:2])=[O:87])[O:101][C:84]([CH2:71][CH2:67][CH2:63][CH2:59][CH2:55][CH2:51][CH2:47][CH2:42][CH2:35][CH2:31][CH2:27][CH2:23][CH2:19][CH2:15][CH2:11][CH2:7][CH3:3])=[O:89])[OH:86])[O:102][C:85]([CH2:72][CH2:68][CH2:64][CH2:60][CH2:56][CH2:52][CH2:48][CH2:43][CH2:36][CH2:32][CH2:28][CH2:24][CH2:20][CH2:16][CH2:12][CH2:8][CH3:4])=[O:90]

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
hmdb:HMDB0058730 YRAGGPHQDIDASV-RESZQKSLSA-N	CL(18:2(9Z,12Z)/18:0/22:5(4Z,7Z,10Z,13Z,16Z)/18:0) (2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(octadecanoyloxy)propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid 1'-[1-(9Z,12Z-Octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phospho],3'-[1,2-di(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-rac-glycero-3-phospho]-glycerol 1'-[1-Linoleoyl-2-stearoyl-sn-glycero-3-phospho],3'-[1,2-diosbondoyl-rac-glycero-3-phospho]-glycerol CL(1'-[18:2(9Z,12Z)/18:0],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)]) CL(18:2/18:0/22:5/22:5) CL(80:12) Cardiolipin(18:2/18:0/22:5/22:5) Cardiolipin(80:12) [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(octadecanoyloxy)propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid [(2R)-3-[(4Z,7Z,10Z,16Z)-Docosa-4,7,10,13,16-pentaenoyloxy]-2-(octadecanoyloxy)propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinate
SLM:000581731 slm:000581731 YRAGGPHQDIDASV-QFVRXMIQSA-L	Cardiolipin (18:2(9Z,12Z)/18:0/22:5(4Z,7Z,10Z,13Z,16Z)/18:0) 1'-[1-(9Z,12Z-octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phospho]-glycerol CL (18:2(9Z,12Z)/18:0/22:5(4Z,7Z,10Z,13Z,16Z)/18:0)
hmdb:HMDB58730	secondary/obsolete/fantasy identifier