| Properties | Image |
|---|
| MNX_ID | MNXM1066632 |
 |
| reference | glycosphingo:KDMBLIAGLBFWHM_ZJMGGTNNSA_N |
| formula | C82H147N3O37 |
| global charge | 0 |
| mol weight | 1767.062 |
| InChIKey | KDMBLIAGLBFWHM-ZJMGGTNNSA-N |
| InChI | InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52(40-90)115-78)118-80-68(107)65(104)70(53(41-91)116-80)117-77-56(84-45(5)93)72(59(98)49(37-87)112-77)119-82-75(122-79-66(105)63(102)57(96)43(3)110-79)74(61(100)51(39-89)114-82)121-81-69(108)73(60(99)50(38-88)113-81)120-76-55(83-44(4)92)62(101)58(97)48(36-86)111-76/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43-,46-,47+,48+,49+,50+,51+,52+,53+,55+,56+,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-/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]3O[C@H](CO)[C@H](O)[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@H]6NC(C)=O)[C@H]5O)[C@H]4O[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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52(40-90)115-78)118-80-68(107)65(104)70(53(41-91)116-80)117-77-56(84-45(5)93)72(59(98)49(37-87)112-77)119-82-75(122-79-66(105)63(102)57(96)43(3)110-79)74(61(100)51(39-89)114-82)121-81-69(108)73(60(99)50(38-88)113-81)120-76-55(83-44(4)92)62(101)58(97)48(36-86)111-76/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43-,46-,47+,48+,49+,50+,51+,52+,53+,55+,56+,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-/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][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:54](=[N:85][C@@H:46]([CH2:42][O:109][C@H:78]1[C@H:67]([OH:106])[C@@H:64]([OH:103])[C@H:71]([O:118][C@H:80]2[C@H:68]([OH:107])[C@@H:65]([OH:104])[C@@H:70]([O:117][C@H:77]3[C@H:56]([N:84]=[C:45]([CH3:5])[OH:93])[C@@H:72]([O:119][C@H:82]4[C@H:75]([O:122][C@H:79]5[C@@H:66]([OH:105])[C@H:63]([OH:102])[C@H:57]([OH:96])[C@H:43]([CH3:3])[O:110]5)[C@@H:74]([O:121][C@@H:81]5[C@H:69]([OH:108])[C@@H:73]([O:120][C@H:76]6[C@H:55]([N:83]=[C:44]([CH3:4])[OH:92])[C@@H:62]([OH:101])[C@@H:58]([OH:97])[C@@H:48]([CH2:36][OH:86])[O:111]6)[C@@H:60]([OH:99])[C@@H:50]([CH2:38][OH:88])[O:113]5)[C@@H:61]([OH:100])[C@@H:51]([CH2:39][OH:89])[O:114]4)[C@@H:59]([OH:98])[C@@H:49]([CH2:37][OH:87])[O:112]3)[C@@H:53]([CH2:41][OH:91])[O:116]2)[C@@H:52]([CH2:40][OH:90])[O:115]1)[C@@H:47](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:94])[OH:95] |
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