| Properties | Image |
|---|
| MNX_ID | MNXM160108 |
 |
| reference | lipidmapsM:LMGP15010161 |
| formula | C67H119O33P |
| global charge | 0 |
| mol weight | 1483.63 |
| InChIKey | SDUINVHCNKIFNF-PPGKPBICSA-N |
| InChI | InChI=1S/C67H119O33P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-44(70)89-35-39(93-45(71)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-92-101(87,88)100-63-61(98-66-59(85)51(77)47(73)41(34-69)95-66)55(81)54(80)56(82)62(63)99-67-60(86)53(79)49(75)43(97-67)38-91-65-58(84)52(78)48(74)42(96-65)37-90-64-57(83)50(76)46(72)40(33-68)94-64/h8,10,14,16,39-43,46-69,72-86H,3-7,9,11-13,15,17-38H2,1-2H3,(H,87,88)/b10-8-,16-14-/t39-,40-,41-,42-,43-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65+,66-,67-/m1/s1 |
| SMILES | CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C67H119O33P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-44(70)89-35-39(93-45(71)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-92-101(87,88)100-63-61(98-66-59(85)51(77)47(73)41(34-69)95-66)55(81)54(80)56(82)62(63)99-67-60(86)53(79)49(75)43(97-67)38-91-65-58(84)52(78)48(74)42(96-65)37-90-64-57(83)50(76)46(72)40(33-68)94-64/h8,10,14,16,39-43,46-69,72-86H,3-7,9,11-13,15,17-38H2,1-2H3,(H,87,88)/b10-8-,16-14-/t39-,40-,41-,42-,43-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65+,66-,67-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:18][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][C:44](=[O:70])[O:89][CH2:35][C@H:39]([CH2:36][O:92][P:101]([OH:87])(=[O:88])[O:100][C@@H:63]1[C@@H:61]([O:98][C@@H:66]2[C@@H:59]([OH:85])[C@@H:51]([OH:77])[C@H:47]([OH:73])[C@@H:41]([CH2:34][OH:69])[O:95]2)[C@H:55]([OH:81])[C@@H:54]([OH:80])[C@H:56]([OH:82])[C@@H:62]1[O:99][C@@H:67]1[C@@H:60]([OH:86])[C@@H:53]([OH:79])[C@H:49]([OH:75])[C@@H:43]([CH2:38][O:91][C@@H:65]2[C@@H:58]([OH:84])[C@@H:52]([OH:78])[C@H:48]([OH:74])[C@@H:42]([CH2:37][O:90][C@@H:64]3[C@@H:57]([OH:83])[C@@H:50]([OH:76])[C@H:46]([OH:72])[C@@H:40]([CH2:33][OH:68])[O:94]3)[O:96]2)[O:97]1)[O:93][C:45]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19]/[CH:16]=[CH:14]\[CH2:12]/[CH:10]=[CH:8]\[CH2:6][CH2:4][CH3:2])=[O:71] |
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