| Properties | Image |
|---|
| MNX_ID | MNXM23309 |
 |
| reference | glycosphingo:VLEVVKWPUIPYNB_CSEZWXIDSA_M |
| formula | C113H198N5O56 |
| global charge | -1 |
| mol weight | 2522.806 |
| InChIKey | VLEVVKWPUIPYNB-CSEZWXIDSA-M |
| InChI | InChI=1S/C113H199N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(135)118-59(60(132)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-155-106-89(148)87(146)97(70(52-127)164-106)169-109-90(149)99(79(138)64(46-121)159-109)170-104-75(116-57(5)130)84(143)95(68(50-125)162-104)167-110-92(151)101(82(141)71(165-110)54-156-103-74(115-56(4)129)83(142)94(67(49-124)161-103)166-108-91(150)100(80(139)65(47-122)158-108)172-107-88(147)86(145)78(137)63(45-120)157-107)171-105-76(117-58(6)131)85(144)96(69(51-126)163-105)168-111-93(152)102(81(140)66(48-123)160-111)174-113(112(153)154)43-61(133)73(114-55(3)128)98(173-113)77(136)62(134)44-119/h39,41,59-71,73-111,119-127,132-134,136-152H,7-38,40,42-54H2,1-6H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,153,154)/p-1/b41-39+/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-,113-/m0/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]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@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C113H199N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(135)118-59(60(132)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-155-106-89(148)87(146)97(70(52-127)164-106)169-109-90(149)99(79(138)64(46-121)159-109)170-104-75(116-57(5)130)84(143)95(68(50-125)162-104)167-110-92(151)101(82(141)71(165-110)54-156-103-74(115-56(4)129)83(142)94(67(49-124)161-103)166-108-91(150)100(80(139)65(47-122)158-108)172-107-88(147)86(145)78(137)63(45-120)157-107)171-105-76(117-58(6)131)85(144)96(69(51-126)163-105)168-111-93(152)102(81(140)66(48-123)160-111)174-113(112(153)154)43-61(133)73(114-55(3)128)98(173-113)77(136)62(134)44-119/h39,41,59-71,73-111,119-127,132-134,136-152H,7-38,40,42-54H2,1-6H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,153,154)/b41-39+/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-,113-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][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:118][C@@H:59]([CH2:53][O:155][C@H:106]1[C@H:89]([OH:148])[C@@H:87]([OH:146])[C@H:97]([O:169][C@H:109]2[C@H:90]([OH:149])[C@@H:99]([O:170][C@H:104]3[C@H:75]([N:116]=[C:57]([CH3:5])[OH:130])[C@@H:84]([OH:143])[C@H:95]([O:167][C@H:110]4[C@H:92]([OH:151])[C@@H:101]([O:171][C@H:105]5[C@H:76]([N:117]=[C:58]([CH3:6])[OH:131])[C@@H:85]([OH:144])[C@H:96]([O:168][C@H:111]6[C@H:93]([OH:152])[C@@H:102]([O:174][C@:113]7([C:112](=[O:153])[OH:154])[CH2:43][C@H:61]([OH:133])[C@@H:73]([N:114]=[C:55]([CH3:3])[OH:128])[C@H:98]([C@@H:77]([C@@H:62]([CH2:44][OH:119])[OH:134])[OH:136])[O:173]7)[C@@H:81]([OH:140])[C@@H:66]([CH2:48][OH:123])[O:160]6)[C@@H:69]([CH2:51][OH:126])[O:163]5)[C@@H:82]([OH:141])[C@@H:71]([CH2:54][O:156][C@H:103]5[C@H:74]([N:115]=[C:56]([CH3:4])[OH:129])[C@@H:83]([OH:142])[C@H:94]([O:166][C@H:108]6[C@H:91]([OH:150])[C@@H:100]([O:172][C@@H:107]7[C@H:88]([OH:147])[C@@H:86]([OH:145])[C@@H:78]([OH:137])[C@@H:63]([CH2:45][OH:120])[O:157]7)[C@@H:80]([OH:139])[C@@H:65]([CH2:47][OH:122])[O:158]6)[C@@H:67]([CH2:49][OH:124])[O:161]5)[O:165]4)[C@@H:68]([CH2:50][OH:125])[O:162]3)[C@@H:79]([OH:138])[C@@H:64]([CH2:46][OH:121])[O:159]2)[C@@H:70]([CH2:52][OH:127])[O:164]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:132])[OH:135] |
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