| Properties | Image |
|---|
| MNX_ID | MNXM29050 |
 |
| reference | lipidmapsM:LMSP0505CP02 |
| formula | C96H170N4O47 |
| global charge | 0 |
| mol weight | 2132.397 |
| InChIKey | ZFOWXTFRKBAZTG-ZPKHTQPOSA-N |
| InChI | InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(112)100-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)84(58(43-107)139-91)143-94-79(128)85(67(116)54(39-103)134-94)145-89-62(98-48(5)109)70(119)82(56(41-105)137-89)142-95-80(129)86(68(117)59(140-95)45-131-88-61(97-47(4)108)69(118)81(55(40-104)136-88)141-93-77(126)73(122)65(114)52(37-101)133-93)146-90-63(99-49(6)110)71(120)83(57(42-106)138-90)144-96-87(74(123)66(115)53(38-102)135-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107,111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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]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(112)100-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)84(58(43-107)139-91)143-94-79(128)85(67(116)54(39-103)134-94)145-89-62(98-48(5)109)70(119)82(56(41-105)137-89)142-95-80(129)86(68(117)59(140-95)45-131-88-61(97-47(4)108)69(118)81(55(40-104)136-88)141-93-77(126)73(122)65(114)52(37-101)133-93)146-90-63(99-49(6)110)71(120)83(57(42-106)138-90)144-96-87(74(123)66(115)53(38-102)135-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107,111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/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]([CH2:44][O:130][C@H:91]1[C@H:78]([OH:127])[C@@H:75]([OH:124])[C@H:84]([O:143][C@H:94]2[C@H:79]([OH:128])[C@@H:85]([O:145][C@H:89]3[C@H:62]([N:98]=[C:48]([CH3:5])[OH:109])[C@@H:70]([OH:119])[C@H:82]([O:142][C@H:95]4[C@H:80]([OH:129])[C@@H:86]([O:146][C@H:90]5[C@H:63]([N:99]=[C:49]([CH3:6])[OH:110])[C@@H:71]([OH:120])[C@H:83]([O:144][C@H:96]6[C@H:87]([O:147][C@@H:92]7[C@@H:76]([OH:125])[C@H:72]([OH:121])[C@H:64]([OH:113])[C@@H:46]([CH3:3])[O:132]7)[C@@H:74]([OH:123])[C@@H:66]([OH:115])[C@@H:53]([CH2:38][OH:102])[O:135]6)[C@@H:57]([CH2:42][OH:106])[O:138]5)[C@@H:68]([OH:117])[C@@H:59]([CH2:45][O:131][C@H:88]5[C@H:61]([N:97]=[C:47]([CH3:4])[OH:108])[C@@H:69]([OH:118])[C@H:81]([O:141][C@H:93]6[C@H:77]([OH:126])[C@@H:73]([OH:122])[C@@H:65]([OH:114])[C@@H:52]([CH2:37][OH:101])[O:133]6)[C@@H:55]([CH2:40][OH:104])[O:136]5)[O:140]4)[C@@H:56]([CH2:41][OH:105])[O:137]3)[C@@H:67]([OH:116])[C@@H:54]([CH2:39][OH:103])[O:134]2)[C@@H:58]([CH2:43][OH:107])[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:111])[OH:112] |
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