| Properties | Image |
|---|
| MNX_ID | MNXM29067 |
 |
| reference | lipidmapsM:LMSP0601DO02 |
| formula | C99H174N4O49 |
| global charge | 0 |
| mol weight | 2204.46 |
| InChIKey | SVMZFQIMXSIEKE-OWJSCZQBSA-N |
| InChI | InChI=1S/C99H174N4O49/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(116)103-52(53(113)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-135-92-79(130)75(126)82(58(42-107)143-92)145-96-80(131)88(71(122)61(144-96)46-136-90-64(101-50(6)111)86(148-94-77(128)73(124)67(118)48(4)138-94)83(59(43-108)141-90)147-95-78(129)74(125)69(120)56(40-105)139-95)150-91-65(102-51(7)112)87(84(60(44-109)142-91)146-93-76(127)72(123)66(117)47(3)137-93)149-97-81(132)89(70(121)57(41-106)140-97)152-99(98(133)134)38-54(114)63(100-49(5)110)85(151-99)68(119)55(115)39-104/h34,36,47-48,52-61,63-97,104-109,113-115,117-132H,8-33,35,37-46H2,1-7H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,133,134)/b36-34+/t47-,48-,52+,53-,54+,55-,56-,57-,58-,59-,60-,61-,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+,97+,99+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C99H174N4O49/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(116)103-52(53(113)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-135-92-79(130)75(126)82(58(42-107)143-92)145-96-80(131)88(71(122)61(144-96)46-136-90-64(101-50(6)111)86(148-94-77(128)73(124)67(118)48(4)138-94)83(59(43-108)141-90)147-95-78(129)74(125)69(120)56(40-105)139-95)150-91-65(102-51(7)112)87(84(60(44-109)142-91)146-93-76(127)72(123)66(117)47(3)137-93)149-97-81(132)89(70(121)57(41-106)140-97)152-99(98(133)134)38-54(114)63(100-49(5)110)85(151-99)68(119)55(115)39-104/h34,36,47-48,52-61,63-97,104-109,113-115,117-132H,8-33,35,37-46H2,1-7H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,133,134)/b36-34+/t47-,48-,52+,53-,54+,55-,56-,57-,58-,59-,60-,61-,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+,97+,99+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:62](=[N:103][C@@H:52]([CH2:45][O:135][C@H:92]1[C@H:79]([OH:130])[C@@H:75]([OH:126])[C@H:82]([O:145][C@H:96]2[C@H:80]([OH:131])[C@@H:88]([O:150][C@H:91]3[C@H:65]([N:102]=[C:51]([CH3:7])[OH:112])[C@@H:87]([O:149][C@H:97]4[C@H:81]([OH:132])[C@@H:89]([O:152][C@:99]5([C:98](=[O:133])[OH:134])[CH2:38][C@H:54]([OH:114])[C@@H:63]([N:100]=[C:49]([CH3:5])[OH:110])[C@H:85]([C@@H:68]([C@@H:55]([CH2:39][OH:104])[OH:115])[OH:119])[O:151]5)[C@@H:70]([OH:121])[C@@H:57]([CH2:41][OH:106])[O:140]4)[C@H:84]([O:146][C@@H:93]4[C@@H:76]([OH:127])[C@H:72]([OH:123])[C@H:66]([OH:117])[C@@H:47]([CH3:3])[O:137]4)[C@@H:60]([CH2:44][OH:109])[O:142]3)[C@@H:71]([OH:122])[C@@H:61]([CH2:46][O:136][C@H:90]3[C@H:64]([N:101]=[C:50]([CH3:6])[OH:111])[C@@H:86]([O:148][C@@H:94]4[C@@H:77]([OH:128])[C@H:73]([OH:124])[C@H:67]([OH:118])[C@@H:48]([CH3:4])[O:138]4)[C@H:83]([O:147][C@H:95]4[C@H:78]([OH:129])[C@@H:74]([OH:125])[C@@H:69]([OH:120])[C@@H:56]([CH2:40][OH:105])[O:139]4)[C@@H:59]([CH2:43][OH:108])[O:141]3)[O:144]2)[C@@H:58]([CH2:42][OH:107])[O:143]1)[C@@H:53](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:113])[OH:116] |
|