| Properties | Image |
|---|
| MNX_ID | MNXM29504 |
 |
| reference | lipidmapsM:LMPK12010309 |
| formula | C66H69O33 |
| global charge | 1 |
| mol weight | 1390.245 |
| InChIKey | LZMJIHMTGPMNTM-CSCCHIKFSA-O |
| InChI | InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-67,76-87H,24-27H2,(H4-,68,69,70,71,72,73,74,75)/p+1/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=CC3=[O+]C(C4=CC(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)=C(O)C(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-67,76-87H,24-27H2,(H4-,68,69,70,71,72,73,74,75)/b16-7?/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:10][C:32]([OH:68])=[CH:11][CH:2]=[C:28]1[CH:7]=[CH:16][C:46]([OH:72])=[O+:88][CH2:25][C@@H:43]1[C@@H:51]([OH:77])[C@H:55]([OH:81])[C@@H:58]([OH:84])[C@H:63]([O:91][C:35]2=[CH:21][C:37](=[O:71])[C:36]3=[CH:23][C:41]([O:95][C@H:66]4[C@H:59]([OH:85])[C@@H:54]([OH:80])[C@H:50]([OH:76])[C@@H:42]([CH2:24][OH:67])[O:96]4)=[C:62]([C:31]4=[CH:19][C:39]([O:93][C@H:64]5[C@H:60]([OH:86])[C@@H:56]([OH:82])[C@H:52]([OH:78])[C@@H:44]([CH2:26][O:89][C:47]([CH:17]=[CH:8][C:29]6=[CH:4][CH:13]=[C:33]([OH:69])[CH:12]=[CH:3]6)=[O:73])[O:98]5)=[C:49]([O-:75])[C:40]([O:94][C@H:65]5[C@H:61]([OH:87])[C@@H:57]([OH:83])[C@H:53]([OH:79])[C@@H:45]([CH2:27][O:90][C:48]([CH:18]=[CH:9][C:30]6=[CH:6][CH:15]=[C:34]([OH:70])[CH:14]=[CH:5]6)=[O:74])[O:99]5)=[CH:20]4)[O:92][C:38]3=[CH:22]2)[O:97]1 |
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