| Properties | Image |
|---|
| MNX_ID | MNXM28719 |
 |
| reference | lipidmapsM:LMSP0505AW02 |
| formula | C96H170N4O47 |
| global charge | 0 |
| mol weight | 2132.397 |
| InChIKey | XJXHBUWFDDFFMQ-LRWQTOGTSA-N |
| InChI | InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(113)100-50(51(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-130-91-77(127)74(124)82(59(44-108)139-91)141-95-79(129)85(68(118)55(40-104)135-95)145-88-61(97-47(4)109)70(120)80(57(42-106)137-88)140-94-78(128)84(67(117)54(39-103)134-94)144-89-62(98-48(5)110)71(121)81(58(43-107)138-89)142-96-87(147-92-75(125)72(122)64(114)46(3)131-92)86(69(119)56(41-105)136-96)146-90-63(99-49(6)111)83(66(116)53(38-102)132-90)143-93-76(126)73(123)65(115)52(37-101)133-93/h33,35,46,50-59,61-96,101-108,112,114-129H,7-32,34,36-45H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b35-33+/t46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75+,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87-,88+,89+,90-,91-,92-,93+,94+,95+,96+/m1/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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7NC(C)=O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(113)100-50(51(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-130-91-77(127)74(124)82(59(44-108)139-91)141-95-79(129)85(68(118)55(40-104)135-95)145-88-61(97-47(4)109)70(120)80(57(42-106)137-88)140-94-78(128)84(67(117)54(39-103)134-94)144-89-62(98-48(5)110)71(121)81(58(43-107)138-89)142-96-87(147-92-75(125)72(122)64(114)46(3)131-92)86(69(119)56(41-105)136-96)146-90-63(99-49(6)111)83(66(116)53(38-102)132-90)143-93-76(126)73(123)65(115)52(37-101)133-93/h33,35,46,50-59,61-96,101-108,112,114-129H,7-32,34,36-45H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b35-33+/t46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75+,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87-,88+,89+,90-,91-,92-,93+,94+,95+,96+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:60](=[N:100][C@@H:50]([CH2:45][O:130][C@H:91]1[C@H:77]([OH:127])[C@@H:74]([OH:124])[C@H:82]([O:141][C@H:95]2[C@H:79]([OH:129])[C@@H:85]([O:145][C@H:88]3[C@H:61]([N:97]=[C:47]([CH3:4])[OH:109])[C@@H:70]([OH:120])[C@H:80]([O:140][C@H:94]4[C@H:78]([OH:128])[C@@H:84]([O:144][C@H:89]5[C@H:62]([N:98]=[C:48]([CH3:5])[OH:110])[C@@H:71]([OH:121])[C@H:81]([O:142][C@H:96]6[C@H:87]([O:147][C@@H:92]7[C@@H:75]([OH:125])[C@H:72]([OH:122])[C@H:64]([OH:114])[C@@H:46]([CH3:3])[O:131]7)[C@@H:86]([O:146][C@@H:90]7[C@H:63]([N:99]=[C:49]([CH3:6])[OH:111])[C@@H:83]([O:143][C@H:93]8[C@H:76]([OH:126])[C@@H:73]([OH:123])[C@@H:65]([OH:115])[C@@H:52]([CH2:37][OH:101])[O:133]8)[C@@H:66]([OH:116])[C@@H:53]([CH2:38][OH:102])[O:132]7)[C@@H:69]([OH:119])[C@@H:56]([CH2:41][OH:105])[O:136]6)[C@@H:58]([CH2:43][OH:107])[O:138]5)[C@@H:67]([OH:117])[C@@H:54]([CH2:39][OH:103])[O:134]4)[C@@H:57]([CH2:42][OH:106])[O:137]3)[C@@H:68]([OH:118])[C@@H:55]([CH2:40][OH:104])[O:135]2)[C@@H:59]([CH2:44][OH:108])[O:139]1)[C@@H:51](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:112])[OH:113] |
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