| Properties | Image |
|---|
| MNX_ID | MNXM168936 |
 |
| reference | chebi:142977 |
| formula | C47H74N7O23P3S |
| global charge | -4 |
| mol weight | 1230.124 |
| InChIKey | RTZDOFHFRVAJGR-IYGJNVRZSA-J |
| InChI | InChI=1S/C47H78N7O23P3S/c1-28(21-32-39(60)38(59)31(23-72-32)14-12-13-29(2)30(3)55)22-35(57)71-19-11-9-7-6-8-10-15-36(58)81-20-18-49-34(56)16-17-50-45(63)42(62)47(4,5)25-74-80(69,70)77-79(67,68)73-24-33-41(76-78(64,65)66)40(61)46(75-33)54-27-53-37-43(48)51-26-52-44(37)54/h12-13,22,26-27,29-33,38-42,46,55,59-62H,6-11,14-21,23-25H2,1-5H3,(H,49,56)(H,50,63)(H,67,68)(H,69,70)(H2,48,51,52)(H2,64,65,66)/p-4/b13-12+,28-22+/t29-,30+,31+,32+,33-,38-,39+,40-,41-,42+,46-/m1/s1 |
| SMILES | C/C(=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C47H78N7O23P3S/c1-28(21-32-39(60)38(59)31(23-72-32)14-12-13-29(2)30(3)55)22-35(57)71-19-11-9-7-6-8-10-15-36(58)81-20-18-49-34(56)16-17-50-45(63)42(62)47(4,5)25-74-80(69,70)77-79(67,68)73-24-33-41(76-78(64,65)66)40(61)46(75-33)54-27-53-37-43(48)51-26-52-44(37)54/h12-13,22,26-27,29-33,38-42,46,55,59-62H,6-11,14-21,23-25H2,1-5H3,(H,49,56)(H,50,63)(H,67,68)(H,69,70)(H2,48,51,52)(H2,64,65,66)/b13-12+,28-22+/t29-,30+,31+,32+,33-,38-,39+,40-,41-,42+,46-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:28]([CH2:21][C@H:32]1[C@H:39]([OH:60])[C@H:38]([OH:59])[C@@H:31]([CH2:14]/[CH:12]=[CH:13]/[C@@H:29]([CH3:2])[C@H:30]([CH3:3])[OH:55])[CH2:23][O:72]1)=[CH:22]\[C:35](=[O:57])[O:71][CH2:19][CH2:11][CH2:9][CH2:7][CH2:6][CH2:8][CH2:10][CH2:15][C:36](=[O:58])[S:81][CH2:20][CH2:18][N:49]=[C:34]([CH2:16][CH2:17][N:50]=[C:45]([C@@H:42]([C:47]([CH3:4])([CH3:5])[CH2:25][O:74][P:80]([OH:69])(=[O:70])[O:77][P:79]([OH:67])(=[O:68])[O:73][CH2:24][C@@H:33]1[C@@H:41]([O:76][P:78]([OH:64])([OH:65])=[O:66])[C@@H:40]([OH:61])[C@H:46]([N:54]2[CH:27]=[N:53][C:37]3=[C:43]([NH2:48])[N:51]=[CH:26][N:52]=[C:44]32)[O:75]1)[OH:62])[OH:63])[OH:56] |
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