| Properties | Image |
|---|
| MNX_ID | MNXM22813 |
 |
| reference | lipidmapsM:LMPK12010203 |
| formula | C75H81O40 |
| global charge | 1 |
| mol weight | 1622.433 |
| InChIKey | DIBOOPKUGMVTHI-UHFPORIQSA-O |
| InChI | InChI=1S/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95)59(90)49(115-75)30-104-54(85)25-50(80)81)24-39-41(79)22-38(23-42(39)108-70)107-73-67(98)62(93)57(88)47(113-73)28-102-51(82)18-7-31-1-11-35(77)12-2-31/h1-24,45-49,55-69,71-76,86-100H,25-30H2,(H3-,77,78,79,80,81,82)/p+1/b19-8+,20-9+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m1/s1 |
| SMILES | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O[C@@H]6O[C@H](COC(=O)/C=C/C7=CC=C(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C=C7)[C@@H](O)[C@H](O)[C@H]6O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)=C3)[O+]=C3C=C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95)59(90)49(115-75)30-104-54(85)25-50(80)81)24-39-41(79)22-38(23-42(39)108-70)107-73-67(98)62(93)57(88)47(113-73)28-102-51(82)18-7-31-1-11-35(77)12-2-31/h1-24,45-49,55-69,71-76,86-100H,25-30H2,(H3-,77,78,79,80,81,82)/b19-8+,20-9+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:11][C:35](=[O:77])[CH:12]=[CH:2][C:31]1=[CH:7][CH:18]=[C:51]([O-:82])[O:102][CH2:28][C@@H:47]1[C@@H:57]([OH:88])[C@H:62]([OH:93])[C@@H:67]([OH:98])[C@H:73]([O+:107]=[C:38]2[CH:22]=[C:41]([OH:79])[C:39]3=[CH:24][C:44]([O:110][C@H:75]4[C@H:69]([OH:100])[C@@H:64]([OH:95])[C@H:59]([OH:90])[C@@H:49]([CH2:30][O:104][C:54]([CH2:25][C:50](=[O:80])[OH:81])=[O:85])[O:115]4)=[C:70]([C:34]4=[CH:21][C:43]([O:109][C@H:74]5[C@H:68]([OH:99])[C@@H:63]([OH:94])[C@H:58]([OH:89])[C@@H:48]([CH2:29][O:103][C:53](/[CH:20]=[CH:9]/[C:33]6=[CH:6][CH:16]=[C:37]([O:106][C@H:72]7[C@H:66]([OH:97])[C@@H:61]([OH:92])[C@H:56]([OH:87])[C@@H:46]([CH2:27][O:101][C:52](/[CH:19]=[CH:8]/[C:32]8=[CH:4][CH:14]=[C:36]([O:105][C@H:71]9[C@H:65]([OH:96])[C@@H:60]([OH:91])[C@H:55]([OH:86])[C@@H:45]([CH2:26][OH:76])[O:111]9)[CH:13]=[CH:3]8)=[O:83])[O:112]7)[CH:15]=[CH:5]6)=[O:84])[O:114]5)=[C:40]([OH:78])[CH:17]=[CH:10]4)[O:108][C:42]3=[CH:23]2)[O:113]1 |
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