| Properties | Image |
|---|
| MNX_ID | MNXM24849 |
 |
| reference | lipidmapsM:LMSP0502BF04 |
| formula | C78H142N2O33 |
| global charge | 0 |
| mol weight | 1635.975 |
| InChIKey | UPDGPYSHRUGECU-VPZSNDDUSA-N |
| InChI | InChI=1S/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-64(98)61(95)68(52(42-85)107-74)109-76-65(99)62(96)69(53(43-86)108-76)110-77-66(100)71(58(92)50(40-83)105-77)112-73-55(79-45(3)87)70(57(91)49(39-82)103-73)111-78-67(101)72(59(93)51(41-84)106-78)113-75-63(97)60(94)56(90)48(38-81)104-75/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71-,72-,73-,74+,75+,76-,77+,78-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-64(98)61(95)68(52(42-85)107-74)109-76-65(99)62(96)69(53(43-86)108-76)110-77-66(100)71(58(92)50(40-83)105-77)112-73-55(79-45(3)87)70(57(91)49(39-82)103-73)111-78-67(101)72(59(93)51(41-84)106-78)113-75-63(97)60(94)56(90)48(38-81)104-75/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71-,72-,73-,74+,75+,76-,77+,78-/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:54](=[N:80][C@@H:46]([CH2:44][O:102][C@H:74]1[C@H:64]([OH:98])[C@@H:61]([OH:95])[C@H:68]([O:109][C@H:76]2[C@H:65]([OH:99])[C@@H:62]([OH:96])[C@@H:69]([O:110][C@@H:77]3[C@H:66]([OH:100])[C@@H:71]([O:112][C@H:73]4[C@H:55]([N:79]=[C:45]([CH3:3])[OH:87])[C@@H:70]([O:111][C@H:78]5[C@H:67]([OH:101])[C@@H:72]([O:113][C@@H:75]6[C@H:63]([OH:97])[C@@H:60]([OH:94])[C@@H:56]([OH:90])[C@@H:48]([CH2:38][OH:81])[O:104]6)[C@@H:59]([OH:93])[C@@H:51]([CH2:41][OH:84])[O:106]5)[C@@H:57]([OH:91])[C@@H:49]([CH2:39][OH:82])[O:103]4)[C@@H:58]([OH:92])[C@@H:50]([CH2:40][OH:83])[O:105]3)[C@@H:53]([CH2:43][OH:86])[O:108]2)[C@@H:52]([CH2:42][OH:85])[O:107]1)[C@@H:47](/[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:89] |
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