| Properties | Image |
|---|
| MNX_ID | MNXM27797 |
 |
| reference | glycosphingo:VVHMPSMJDXSYCG_KLCMYDATSA_M |
| formula | C85H149N4O41 |
| global charge | -1 |
| mol weight | 1883.114 |
| InChIKey | VVHMPSMJDXSYCG-KLCMYDATSA-M |
| InChI | InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(100)46(89-56(103)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-117-80-67(111)66(110)72(55(41-96)123-80)125-82-68(112)75(62(106)51(37-92)120-82)127-78-58(87-44(4)98)65(109)71(54(40-95)122-78)124-81-69(113)76(63(107)52(38-93)119-81)128-79-59(88-45(5)99)73(61(105)50(36-91)118-79)126-83-70(114)77(64(108)53(39-94)121-83)130-85(84(115)116)34-48(101)57(86-43(3)97)74(129-85)60(104)49(102)35-90/h30,32,46-55,57-83,90-96,100-102,104-114H,6-29,31,33-42H2,1-5H3,(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,115,116)/p-1/b32-30+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-,79-,80+,81-,82-,83-,85-/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](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@]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]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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(100)46(89-56(103)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-117-80-67(111)66(110)72(55(41-96)123-80)125-82-68(112)75(62(106)51(37-92)120-82)127-78-58(87-44(4)98)65(109)71(54(40-95)122-78)124-81-69(113)76(63(107)52(38-93)119-81)128-79-59(88-45(5)99)73(61(105)50(36-91)118-79)126-83-70(114)77(64(108)53(39-94)121-83)130-85(84(115)116)34-48(101)57(86-43(3)97)74(129-85)60(104)49(102)35-90/h30,32,46-55,57-83,90-96,100-102,104-114H,6-29,31,33-42H2,1-5H3,(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,115,116)/b32-30+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-,79-,80+,81-,82-,83-,85-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:47]([C@H:46]([CH2:42][O:117][C@H:80]1[C@H:67]([OH:111])[C@@H:66]([OH:110])[C@H:72]([O:125][C@H:82]2[C@H:68]([OH:112])[C@@H:75]([O:127][C@H:78]3[C@H:58]([N:87]=[C:44]([CH3:4])[OH:98])[C@@H:65]([OH:109])[C@H:71]([O:124][C@H:81]4[C@H:69]([OH:113])[C@@H:76]([O:128][C@H:79]5[C@H:59]([N:88]=[C:45]([CH3:5])[OH:99])[C@@H:73]([O:126][C@H:83]6[C@H:70]([OH:114])[C@@H:77]([O:130][C@:85]7([C:84](=[O:115])[OH:116])[CH2:34][C@H:48]([OH:101])[C@@H:57]([N:86]=[C:43]([CH3:3])[OH:97])[C@H:74]([C@@H:60]([C@@H:49]([CH2:35][OH:90])[OH:102])[OH:104])[O:129]7)[C@@H:64]([OH:108])[C@@H:53]([CH2:39][OH:94])[O:121]6)[C@H:61]([OH:105])[C@@H:50]([CH2:36][OH:91])[O:118]5)[C@@H:63]([OH:107])[C@@H:52]([CH2:38][OH:93])[O:119]4)[C@@H:54]([CH2:40][OH:95])[O:122]3)[C@@H:62]([OH:106])[C@@H:51]([CH2:37][OH:92])[O:120]2)[C@@H:55]([CH2:41][OH:96])[O:123]1)[N:89]=[C:56]([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][CH2:7][CH3:2])[OH:103])[OH:100] |
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