| Properties | Image |
|---|
| MNX_ID | MNXM24825 |
 |
| reference | lipidmapsM:LMSP0504BF01 |
| formula | C96H169N5O47 |
| global charge | 0 |
| mol weight | 2145.396 |
| InChIKey | PFDUSNIAGGTHTA-KZYCBDNWSA-N |
| InChI | InChI=1S/C96H169N5O47/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(113)50(101-60(114)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-131-92-78(128)76(126)81(58(42-108)140-92)142-94-79(129)84(70(120)56(40-106)138-94)145-90-63(99-48(6)111)82(68(118)54(38-104)136-90)143-95-80(130)85(72(122)59(141-95)44-132-88-61(97-46(4)109)73(123)66(116)52(36-102)134-88)146-91-64(100-49(7)112)83(69(119)55(39-105)137-91)144-96-87(148-93-77(127)75(125)65(115)45(3)133-93)86(71(121)57(41-107)139-96)147-89-62(98-47(5)110)74(124)67(117)53(37-103)135-89/h32,34,45,50-59,61-96,102-108,113,115-130H,8-31,33,35-44H2,1-7H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b34-32+/t45-,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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](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]7NC(C)=O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H169N5O47/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(113)50(101-60(114)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-131-92-78(128)76(126)81(58(42-108)140-92)142-94-79(129)84(70(120)56(40-106)138-94)145-90-63(99-48(6)111)82(68(118)54(38-104)136-90)143-95-80(130)85(72(122)59(141-95)44-132-88-61(97-46(4)109)73(123)66(116)52(36-102)134-88)146-91-64(100-49(7)112)83(69(119)55(39-105)137-91)144-96-87(148-93-77(127)75(125)65(115)45(3)133-93)86(71(121)57(41-107)139-96)147-89-62(98-47(5)110)74(124)67(117)53(37-103)135-89/h32,34,45,50-59,61-96,102-108,113,115-130H,8-31,33,35-44H2,1-7H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b34-32+/t45-,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][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30]/[CH:32]=[CH:34]/[C@H:51]([C@H:50]([CH2:43][O:131][C@H:92]1[C@H:78]([OH:128])[C@@H:76]([OH:126])[C@H:81]([O:142][C@H:94]2[C@H:79]([OH:129])[C@@H:84]([O:145][C@H:90]3[C@H:63]([N:99]=[C:48]([CH3:6])[OH:111])[C@@H:82]([O:143][C@H:95]4[C@H:80]([OH:130])[C@@H:85]([O:146][C@H:91]5[C@H:64]([N:100]=[C:49]([CH3:7])[OH:112])[C@@H:83]([O:144][C@H:96]6[C@H:87]([O:148][C@@H:93]7[C@@H:77]([OH:127])[C@H:75]([OH:125])[C@H:65]([OH:115])[C@@H:45]([CH3:3])[O:133]7)[C@@H:86]([O:147][C@@H:89]7[C@H:62]([N:98]=[C:47]([CH3:5])[OH:110])[C@@H:74]([OH:124])[C@@H:67]([OH:117])[C@@H:53]([CH2:37][OH:103])[O:135]7)[C@@H:71]([OH:121])[C@@H:57]([CH2:41][OH:107])[O:139]6)[C@H:69]([OH:119])[C@@H:55]([CH2:39][OH:105])[O:137]5)[C@@H:72]([OH:122])[C@@H:59]([CH2:44][O:132][C@H:88]5[C@H:61]([N:97]=[C:46]([CH3:4])[OH:109])[C@@H:73]([OH:123])[C@H:66]([OH:116])[C@@H:52]([CH2:36][OH:102])[O:134]5)[O:141]4)[C@H:68]([OH:118])[C@@H:54]([CH2:38][OH:104])[O:136]3)[C@@H:70]([OH:120])[C@@H:56]([CH2:40][OH:106])[O:138]2)[C@@H:58]([CH2:42][OH:108])[O:140]1)[N:101]=[C:60]([CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:114])[OH:113] |
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