| Properties | Image |
|---|
| MNX_ID | MNXM1131330 |
 |
| reference | lipidmapsM:LMPR0106150057 |
| formula | C54H88O23 |
| global charge | 0 |
| mol weight | 1105.275 |
| InChIKey | JKSHSWIFXSFAEK-PWSASYGWSA-N |
| InChI | InChI=1S/C54H88O23/c1-23(58)71-34-17-53(8)24(25-15-49(2,3)16-32(60)54(25,34)22-57)9-10-31-51(6)13-12-33(50(4,5)30(51)11-14-52(31,53)7)75-47-43(77-46-42(68)39(65)36(62)27(18-55)72-46)38(64)29(21-70-47)74-48-44(40(66)37(63)28(19-56)73-48)76-45-41(67)35(61)26(59)20-69-45/h9,25-48,55-57,59-68H,10-22H2,1-8H3/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53+,54+/m0/s1 |
| SMILES | CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@H](O)[C@]12CO |
MNX internals
| InChI (mnx) | InChI=1/C54H88O23/c1-23(58)71-34-17-53(8)24(25-15-49(2,3)16-32(60)54(25,34)22-57)9-10-31-51(6)13-12-33(50(4,5)30(51)11-14-52(31,53)7)75-47-43(77-46-42(68)39(65)36(62)27(18-55)72-46)38(64)29(21-70-47)74-48-44(40(66)37(63)28(19-56)73-48)76-45-41(67)35(61)26(59)20-69-45/h9,25-48,55-57,59-68H,10-22H2,1-8H3/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53+,54+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:23](=[O:58])[O:71][C@@H:34]1[CH2:17][C@:53]2([CH3:8])[C:24](=[CH:9][CH2:10][C@@H:31]3[C@@:51]4([CH3:6])[CH2:13][CH2:12][C@H:33]([O:75][C@H:47]5[C@H:43]([O:77][C@H:46]6[C@H:42]([OH:68])[C@@H:39]([OH:65])[C@H:36]([OH:62])[C@@H:27]([CH2:18][OH:55])[O:72]6)[C@@H:38]([OH:64])[C@@H:29]([O:74][C@H:48]6[C@H:44]([O:76][C@H:45]7[C@H:41]([OH:67])[C@@H:35]([OH:61])[C@H:26]([OH:59])[CH2:20][O:69]7)[C@@H:40]([OH:66])[C@H:37]([OH:63])[C@@H:28]([CH2:19][OH:56])[O:73]6)[CH2:21][O:70]5)[C:50]([CH3:4])([CH3:5])[C@@H:30]4[CH2:11][CH2:14][C@:52]32[CH3:7])[C@@H:25]2[CH2:15][C:49]([CH3:2])([CH3:3])[CH2:16][C@H:32]([OH:60])[C@@:54]21[CH2:22][OH:57] |
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