| Properties | Image |
|---|
| MNX_ID | MNXM26185 |
 |
| reference | lipidmapsM:LMPK12010210 |
| formula | C72H79O40 |
| global charge | 1 |
| mol weight | 1584.384 |
| InChIKey | GCCDPPQEZBMKPT-PNXRLUPQSA-O |
| InChI | InChI=1S/C72H78O40/c73-22-44-52(85)57(90)62(95)69(107-44)104-41-20-31(75)19-40-32(41)21-43(66(102-40)30-7-10-34(77)37(80)18-30)106-72-67(112-71-65(98)60(93)55(88)47(110-71)25-100-51(84)14-6-29-2-9-35(78)42(17-29)105-70-63(96)58(91)53(86)45(23-74)108-70)61(94)56(89)48(111-72)26-101-50(83)13-5-28-3-11-39(38(81)16-28)103-68-64(97)59(92)54(87)46(109-68)24-99-49(82)12-4-27-1-8-33(76)36(79)15-27/h1-21,44-48,52-65,67-74,85-98H,22-26H2,(H6-,75,76,77,78,79,80,81,82,84)/p+1/b13-5+/t44-,45-,46-,47-,48-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,67-,68-,69-,70-,71+,72-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](OC2=C(O)C=C(/C=C/C(=O)OC[C@H]3O[C@@H](OC4=C(C5=CC(O)=C(O)C=C5)[O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)[C@H](O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C72H78O40/c73-22-44-52(85)57(90)62(95)69(107-44)104-41-20-31(75)19-40-32(41)21-43(66(102-40)30-7-10-34(77)37(80)18-30)106-72-67(112-71-65(98)60(93)55(88)47(110-71)25-100-51(84)14-6-29-2-9-35(78)42(17-29)105-70-63(96)58(91)53(86)45(23-74)108-70)61(94)56(89)48(111-72)26-101-50(83)13-5-28-3-11-39(38(81)16-28)103-68-64(97)59(92)54(87)46(109-68)24-99-49(82)12-4-27-1-8-33(76)36(79)15-27/h1-21,44-48,52-65,67-74,85-98H,22-26H2,(H6-,75,76,77,78,79,80,81,82,84)/b13-5+/t44-,45-,46-,47-,48-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,67-,68-,69-,70-,71+,72-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:8][C:33]([OH:76])=[C:36]([OH:79])[CH:15]=[C:27]1[CH:4]=[CH:12][C:49](=[O:82])[O:99][CH2:24][C@@H:46]1[C@@H:54]([OH:87])[C@H:59]([OH:92])[C@@H:64]([OH:97])[C@H:68]([O:103][C:39]2=[C:38]([O-:81])[CH:16]=[C:28](/[CH:5]=[CH:13]/[C:50](=[O:83])[O:101][CH2:26][C@@H:48]3[C@@H:56]([OH:89])[C@H:61]([OH:94])[C@@H:67]([O:112][C@H:71]4[C@H:65]([OH:98])[C@@H:60]([OH:93])[C@H:55]([OH:88])[C@@H:47]([CH2:25][O:100][C:51]([CH:14]=[CH:6][C:29]5=[CH:17][C:42]([O:105][C@H:70]6[C@H:63]([OH:96])[C@@H:58]([OH:91])[C@H:53]([OH:86])[C@@H:45]([CH2:23][OH:74])[O:108]6)=[C:35]([OH:78])[CH:9]=[CH:2]5)=[O:84])[O:110]4)[C@H:72]([O:106][C:43]4=[CH:21][C:32]5=[C:40]([CH:19]=[C:31]([OH:75])[CH:20]=[C:41]5[O:104][C@H:69]5[C@H:62]([OH:95])[C@@H:57]([OH:90])[C@H:52]([OH:85])[C@@H:44]([CH2:22][OH:73])[O:107]5)[O+:102]=[C:66]4[C:30]4=[CH:18][C:37]([OH:80])=[C:34]([OH:77])[CH:10]=[CH:7]4)[O:111]3)[CH:3]=[CH:11]2)[O:109]1 |
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