| Properties | Image |
|---|
| MNX_ID | MNXM29190 |
 |
| reference | lipidmapsM:LMSP0601FF04 |
| formula | C77H139N3O32 |
| global charge | 0 |
| mol weight | 1618.948 |
| InChIKey | LGJISSQCJJZSMQ-QOVPASNNSA-N |
| InChI | InChI=1S/C77H139N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-55(91)79-47(48(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)45-103-73-64(98)63(97)68(54(43-85)107-73)109-74-65(99)70(60(94)51(40-82)104-74)110-72-58(78-46(3)87)62(96)67(53(42-84)106-72)108-75-66(100)71(61(95)52(41-83)105-75)112-77(76(101)102)38-49(89)57(80-56(92)44-86)69(111-77)59(93)50(90)39-81/h34,36,47-54,57-75,81-86,88-90,93-100H,4-33,35,37-45H2,1-3H3,(H,78,87)(H,79,91)(H,80,92)(H,101,102)/b36-34+/t47-,48+,49-,50+,51+,52+,53+,54+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75-,77-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C77H139N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-55(91)79-47(48(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)45-103-73-64(98)63(97)68(54(43-85)107-73)109-74-65(99)70(60(94)51(40-82)104-74)110-72-58(78-46(3)87)62(96)67(53(42-84)106-72)108-75-66(100)71(61(95)52(41-83)105-75)112-77(76(101)102)38-49(89)57(80-56(92)44-86)69(111-77)59(93)50(90)39-81/h34,36,47-54,57-75,81-86,88-90,93-100H,4-33,35,37-45H2,1-3H3,(H,78,87)(H,79,91)(H,80,92)(H,101,102)/b36-34+/t47-,48+,49-,50+,51+,52+,53+,54+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75-,77-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:55](=[N:79][C@@H:47]([CH2:45][O:103][C@H:73]1[C@H:64]([OH:98])[C@@H:63]([OH:97])[C@H:68]([O:109][C@H:74]2[C@H:65]([OH:99])[C@@H:70]([O:110][C@H:72]3[C@H:58]([N:78]=[C:46]([CH3:3])[OH:87])[C@@H:62]([OH:96])[C@H:67]([O:108][C@H:75]4[C@H:66]([OH:100])[C@@H:71]([O:112][C@:77]5([C:76](=[O:101])[OH:102])[CH2:38][C@H:49]([OH:89])[C@@H:57]([N:80]=[C:56]([CH2:44][OH:86])[OH:92])[C@H:69]([C@@H:59]([C@@H:50]([CH2:39][OH:81])[OH:90])[OH:93])[O:111]5)[C@@H:61]([OH:95])[C@@H:52]([CH2:41][OH:83])[O:105]4)[C@@H:53]([CH2:42][OH:84])[O:106]3)[C@@H:60]([OH:94])[C@@H:51]([CH2:40][OH:82])[O:104]2)[C@@H:54]([CH2:43][OH:85])[O:107]1)[C@@H:48](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:88])[OH:91] |
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