| Properties | Image |
|---|
| MNX_ID | MNXM160077 |
 |
| reference | lipidmapsM:LMGP15010130 |
| formula | C62H113O28P |
| global charge | 0 |
| mol weight | 1337.532 |
| InChIKey | HTKLNHSCYLBXIW-XVKOVHJASA-N |
| InChI | InChI=1S/C62H113O28P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-43(65)81-36-39(84-44(66)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)37-83-91(79,80)90-59-57(88-61-55(77)49(71)46(68)41(35-64)86-61)52(74)51(73)53(75)58(59)89-62-56(78)50(72)47(69)42(87-62)38-82-60-54(76)48(70)45(67)40(34-63)85-60/h14,16,39-42,45-64,67-78H,3-13,15,17-38H2,1-2H3,(H,79,80)/b16-14-/t39-,40-,41-,42-,45-,46-,47-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61-,62-/m1/s1 |
| SMILES | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)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](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C62H113O28P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-43(65)81-36-39(84-44(66)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)37-83-91(79,80)90-59-57(88-61-55(77)49(71)46(68)41(35-64)86-61)52(74)51(73)53(75)58(59)89-62-56(78)50(72)47(69)42(87-62)38-82-60-54(76)48(70)45(67)40(34-63)85-60/h14,16,39-42,45-64,67-78H,3-13,15,17-38H2,1-2H3,(H,79,80)/b16-14-/t39-,40-,41-,42-,45-,46-,47-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61-,62-/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][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][C:43](=[O:65])[O:81][CH2:36][C@H:39]([CH2:37][O:83][P:91]([OH:79])(=[O:80])[O:90][C@@H:59]1[C@@H:57]([O:88][C@@H:61]2[C@@H:55]([OH:77])[C@@H:49]([OH:71])[C@H:46]([OH:68])[C@@H:41]([CH2:35][OH:64])[O:86]2)[C@H:52]([OH:74])[C@@H:51]([OH:73])[C@H:53]([OH:75])[C@@H:58]1[O:89][C@@H:62]1[C@@H:56]([OH:78])[C@@H:50]([OH:72])[C@H:47]([OH:69])[C@@H:42]([CH2:38][O:82][C@@H:60]2[C@@H:54]([OH:76])[C@@H:48]([OH:70])[C@H:45]([OH:67])[C@@H:40]([CH2:34][OH:63])[O:85]2)[O:87]1)[O:84][C:44]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20]/[CH:16]=[CH:14]\[CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:66] |
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