| Properties | Image |
|---|
| MNX_ID | MNXM1061724 |
 |
| reference | slm:000754336 |
| formula | C62H113N2O27S |
| global charge | -1 |
| mol weight | 1350.64 |
| InChIKey | AJGZLKLGECKXJS-WXBQWTCOSA-M |
| InChI | InChI=1S/C62H114N2O27S/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-45(71)64-39(47(72)40(70)31-29-27-25-23-21-17-15-13-11-9-7-5-2)37-83-60-52(77)50(75)55(43(35-67)86-60)88-61-53(78)51(76)56(44(36-68)87-61)89-62-54(79)58(49(74)42(34-66)85-62)90-59-46(63-38(3)69)57(91-92(80,81)82)48(73)41(33-65)84-59/h14,16,39-44,46-62,65-68,70,72-79H,4-13,15,17-37H2,1-3H3,(H,63,69)(H,64,71)(H,80,81,82)/p-1/b16-14+/t39-,40+,41+,42+,43+,44+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61-,62+/m0/s1 |
| SMILES | CCCCCC/C=C/CCCCCCCCCC(=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]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](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C62H114N2O27S/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-45(71)64-39(47(72)40(70)31-29-27-25-23-21-17-15-13-11-9-7-5-2)37-83-60-52(77)50(75)55(43(35-67)86-60)88-61-53(78)51(76)56(44(36-68)87-61)89-62-54(79)58(49(74)42(34-66)85-62)90-59-46(63-38(3)69)57(91-92(80,81)82)48(73)41(33-65)84-59/h14,16,39-44,46-62,65-68,70,72-79H,4-13,15,17-37H2,1-3H3,(H,63,69)(H,64,71)(H,80,81,82)/b16-14+/t39-,40+,41+,42+,43+,44+,46+,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][CH2:12]/[CH:14]=[CH:16]/[CH2:18][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][C:45](=[N:64][C@@H:39]([CH2:37][O:83][C@H:60]1[C@H:52]([OH:77])[C@@H:50]([OH:75])[C@H:55]([O:88][C@H:61]2[C@H:53]([OH:78])[C@@H:51]([OH:76])[C@@H:56]([O:89][C@@H:62]3[C@H:54]([OH:79])[C@@H:58]([O:90][C@H:59]4[C@H:46]([N:63]=[C:38]([CH3:3])[OH:69])[C@@H:57]([O:91][S:92]([OH:80])(=[O:81])=[O:82])[C@@H:48]([OH:73])[C@@H:41]([CH2:33][OH:65])[O:84]4)[C@@H:49]([OH:74])[C@@H:42]([CH2:34][OH:66])[O:85]3)[C@@H:44]([CH2:36][OH:68])[O:87]2)[C@@H:43]([CH2:35][OH:67])[O:86]1)[C@@H:47]([C@@H:40]([CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:70])[OH:72])[OH:71] |
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