| Properties | Image |
|---|
| MNX_ID | MNXM25231 |
 |
| reference | lipidmapsM:LMPK12010211 |
| formula | C57H63O32 |
| global charge | 1 |
| mol weight | 1260.099 |
| InChIKey | KRHKFNLZGHDXCP-JYHYGDQASA-O |
| InChI | InChI=1S/C57H62O32/c58-17-35-41(68)45(72)49(76)54(85-35)82-32-15-24(60)14-31-25(32)16-34(52(81-31)23-5-8-27(62)30(65)13-23)84-57-53(48(75)44(71)38(88-57)20-80-39(66)9-3-21-1-6-26(61)29(64)11-21)89-56-51(78)47(74)43(70)37(87-56)19-79-40(67)10-4-22-2-7-28(63)33(12-22)83-55-50(77)46(73)42(69)36(18-59)86-55/h1-16,35-38,41-51,53-59,68-78H,17-20H2,(H5-,60,61,62,63,64,65,66,67)/p+1/t35-,36-,37-,38-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,53-,54-,55-,56+,57-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C=C1)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC(O)=C(O)C=C4)[O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)O[C@H](COC(=O)/C=C/C3=CC(O)=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C57H62O32/c58-17-35-41(68)45(72)49(76)54(85-35)82-32-15-24(60)14-31-25(32)16-34(52(81-31)23-5-8-27(62)30(65)13-23)84-57-53(48(75)44(71)38(88-57)20-80-39(66)9-3-21-1-6-26(61)29(64)11-21)89-56-51(78)47(74)43(70)37(87-56)19-79-40(67)10-4-22-2-7-28(63)33(12-22)83-55-50(77)46(73)42(69)36(18-59)86-55/h1-16,35-38,41-51,53-59,68-78H,17-20H2,(H5-,60,61,62,63,64,65,66,67)/t35-,36-,37-,38-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,53-,54-,55-,56+,57-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:6][C:26]([OH:61])=[C:29]([OH:64])[CH:11]=[C:21]1[CH:3]=[CH:9][C:39](=[O:66])[O:80][CH2:20][C@@H:38]1[C@@H:44]([OH:71])[C@H:48]([OH:75])[C@@H:53]([O:89][C@H:56]2[C@H:51]([OH:78])[C@@H:47]([OH:74])[C@H:43]([OH:70])[C@@H:37]([CH2:19][O:79][C:40]([CH:10]=[CH:4][C:22]3=[CH:12][C:33]([O:83][C@H:55]4[C@H:50]([OH:77])[C@@H:46]([OH:73])[C@H:42]([OH:69])[C@@H:36]([CH2:18][OH:59])[O:86]4)=[C:28]([OH:63])[CH:7]=[CH:2]3)=[O:67])[O:87]2)[C@H:57]([O:84][C:34]2=[CH:16][C:25]3=[C:31]([CH:14]=[C:24]([OH:60])[CH:15]=[C:32]3[O:82][C@H:54]3[C@H:49]([OH:76])[C@@H:45]([OH:72])[C@H:41]([OH:68])[C@@H:35]([CH2:17][OH:58])[O:85]3)[O+:81]=[C:52]2[C:23]2=[CH:13][C:30]([O-:65])=[C:27]([OH:62])[CH:8]=[CH:5]2)[O:88]1 |
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