| Properties | Image |
|---|
| MNX_ID | MNXM24672 |
 |
| reference | glycosphingo:VDRXLXAPZZWFTI_ZSSJYFFGSA_N |
| formula | C116H203N5O58 |
| global charge | 0 |
| mol weight | 2595.877 |
| InChIKey | VDRXLXAPZZWFTI-ZSSJYFFGSA-N |
| InChI | InChI=1S/C116H203N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(137)121-59(60(136)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-158-110-92(153)89(150)101(70(52-131)169-110)175-115-94(155)103(80(141)64(46-125)164-115)177-108-75(119-57(5)134)86(147)100(69(51-130)167-108)174-116-96(157)105(82(143)71(170-116)54-159-106-73(117-55(3)132)83(144)97(66(48-127)165-106)172-114-95(156)104(81(142)65(47-126)163-114)179-112-91(152)88(149)78(139)62(44-123)161-112)178-109-76(120-58(6)135)85(146)99(68(50-129)168-109)173-113-93(154)102(79(140)63(45-124)162-113)176-107-74(118-56(4)133)84(145)98(67(49-128)166-107)171-111-90(151)87(148)77(138)61(43-122)160-111/h21-22,39,41,59-71,73-116,122-131,136,138-157H,7-20,23-38,40,42-54H2,1-6H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b22-21-,41-39+/t59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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+,98+,99+,100+,101+,102-,103-,104-,105-,106+,107-,108-,109-,110+,111-,112+,113-,114-,115-,116-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C116H203N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(137)121-59(60(136)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-158-110-92(153)89(150)101(70(52-131)169-110)175-115-94(155)103(80(141)64(46-125)164-115)177-108-75(119-57(5)134)86(147)100(69(51-130)167-108)174-116-96(157)105(82(143)71(170-116)54-159-106-73(117-55(3)132)83(144)97(66(48-127)165-106)172-114-95(156)104(81(142)65(47-126)163-114)179-112-91(152)88(149)78(139)62(44-123)161-112)178-109-76(120-58(6)135)85(146)99(68(50-129)168-109)173-113-93(154)102(79(140)63(45-124)162-113)176-107-74(118-56(4)133)84(145)98(67(49-128)166-107)171-111-90(151)87(148)77(138)61(43-122)160-111/h21-22,39,41,59-71,73-116,122-131,136,138-157H,7-20,23-38,40,42-54H2,1-6H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b22-21-,41-39+/t59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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+,98+,99+,100+,101+,102-,103-,104-,105-,106+,107-,108-,109-,110+,111-,112+,113-,114-,115-,116-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:72](=[N:121][C@@H:59]([CH2:53][O:158][C@H:110]1[C@H:92]([OH:153])[C@@H:89]([OH:150])[C@H:101]([O:175][C@H:115]2[C@H:94]([OH:155])[C@@H:103]([O:177][C@H:108]3[C@H:75]([N:119]=[C:57]([CH3:5])[OH:134])[C@@H:86]([OH:147])[C@H:100]([O:174][C@H:116]4[C@H:96]([OH:157])[C@@H:105]([O:178][C@H:109]5[C@H:76]([N:120]=[C:58]([CH3:6])[OH:135])[C@@H:85]([OH:146])[C@H:99]([O:173][C@H:113]6[C@H:93]([OH:154])[C@@H:102]([O:176][C@H:107]7[C@H:74]([N:118]=[C:56]([CH3:4])[OH:133])[C@@H:84]([OH:145])[C@H:98]([O:171][C@H:111]8[C@H:90]([OH:151])[C@@H:87]([OH:148])[C@@H:77]([OH:138])[C@@H:61]([CH2:43][OH:122])[O:160]8)[C@@H:67]([CH2:49][OH:128])[O:166]7)[C@@H:79]([OH:140])[C@@H:63]([CH2:45][OH:124])[O:162]6)[C@@H:68]([CH2:50][OH:129])[O:168]5)[C@@H:82]([OH:143])[C@@H:71]([CH2:54][O:159][C@H:106]5[C@H:73]([N:117]=[C:55]([CH3:3])[OH:132])[C@@H:83]([OH:144])[C@H:97]([O:172][C@H:114]6[C@H:95]([OH:156])[C@@H:104]([O:179][C@@H:112]7[C@H:91]([OH:152])[C@@H:88]([OH:149])[C@@H:78]([OH:139])[C@@H:62]([CH2:44][OH:123])[O:161]7)[C@@H:81]([OH:142])[C@@H:65]([CH2:47][OH:126])[O:163]6)[C@@H:66]([CH2:48][OH:127])[O:165]5)[O:170]4)[C@@H:69]([CH2:51][OH:130])[O:167]3)[C@@H:80]([OH:141])[C@@H:64]([CH2:46][OH:125])[O:164]2)[C@@H:70]([CH2:52][OH:131])[O:169]1)[C@@H:60](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:136])[OH:137] |
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