| Properties | Image |
|---|
| MNX_ID | MNXM1064878 |
 |
| reference | glycosphingo:QRGZGEKCCBSULB_QPCWSNGGSA_M |
| formula | C62H109N2O26S |
| global charge | -1 |
| mol weight | 1330.609 |
| InChIKey | QRGZGEKCCBSULB-QPCWSNGGSA-M |
| InChI | InChI=1S/C62H110N2O26S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-82-60-52(76)51(75)55(45(37-68)86-60)87-61-54(78)58(50(74)44(36-67)84-61)89-62-53(77)57(49(73)43(35-66)85-62)88-59-47(63-39(3)69)56(90-91(79,80)81)48(72)42(34-65)83-59/h12,14,18-19,30,32,40-45,47-62,65-68,70,72-78H,4-11,13,15-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)(H,79,80,81)/p-1/b14-12-,19-18-,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCC(=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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C62H110N2O26S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-82-60-52(76)51(75)55(45(37-68)86-60)87-61-54(78)58(50(74)44(36-67)84-61)89-62-53(77)57(49(73)43(35-66)85-62)88-59-47(63-39(3)69)56(90-91(79,80)81)48(72)42(34-65)83-59/h12,14,18-19,30,32,40-45,47-62,65-68,70,72-78H,4-11,13,15-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)(H,79,80,81)/b14-12-,19-18-,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][C:46](=[N:64][C@@H:40]([CH2:38][O:82][C@H:60]1[C@H:52]([OH:76])[C@@H:51]([OH:75])[C@H:55]([O:87][C@H:61]2[C@H:54]([OH:78])[C@@H:58]([O:89][C@@H:62]3[C@H:53]([OH:77])[C@@H:57]([O:88][C@H:59]4[C@H:47]([N:63]=[C:39]([CH3:3])[OH:69])[C@@H:56]([O:90][S:91]([OH:79])(=[O:80])=[O:81])[C@@H:48]([OH:72])[C@@H:42]([CH2:34][OH:65])[O:83]4)[C@@H:49]([OH:73])[C@@H:43]([CH2:35][OH:66])[O:85]3)[C@@H:50]([OH:74])[C@@H:44]([CH2:36][OH:67])[O:84]2)[C@@H:45]([CH2:37][OH:68])[O:86]1)[C@@H:41](/[CH:32]=[CH:30]/[CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:70])[OH:71] |
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