| Properties | Image |
|---|
| MNX_ID | MNXM27136 |
 |
| reference | lipidmapsM:LMPK12010063 |
| formula | C48H57O28 |
| global charge | 1 |
| mol weight | 1081.956 |
| InChIKey | HCSCLDNLPDSFBA-AUBHODAPSA-O |
| InChI | InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,48-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=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](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/b8-2?/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,48-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:7][C:22]([OH:54])=[C:25]([O:70][C@H:46]2[C@H:41]([OH:65])[C@@H:37]([OH:61])[C@H:33]([OH:57])[C@@H:28]([CH2:14][OH:50])[O:73]2)[CH:9]=[C:17]1[CH:2]=[CH:8][C:31]([O-:55])=[O+:67][CH2:16][C@@H:30]1[C@@H:35]([OH:59])[C@H:38]([OH:62])[C@@H:42]([OH:66])[C@H:47]([O:76][C@@H:44]2[C@@H:39]([OH:63])[C@H:34]([OH:58])[C@@H:29]([CH2:15][OH:51])[O:74][C@H:48]2[O:71][C:26]2=[CH:12][C:21]3=[C:23]([CH:10]=[C:20]([OH:53])[CH:11]=[C:24]3[O:69][C@H:45]3[C@H:40]([OH:64])[C@@H:36]([OH:60])[C@H:32]([OH:56])[C@@H:27]([CH2:13][OH:49])[O:72]3)[O:68][C:43]2=[C:18]2[CH:3]=[CH:5][C:19](=[O:52])[CH:6]=[CH:4]2)[O:75]1 |
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