| Properties | Image |
|---|
| MNX_ID | MNXM524046 |
 |
| reference | glycosphingo:ZXQMSCKUIVYYDS_VBTAJDPESA_M |
| formula | C53H89N2O16 |
| global charge | -1 |
| mol weight | 1010.293 |
| InChIKey | ZXQMSCKUIVYYDS-VBTAJDPESA-M |
| InChI | InChI=1S/C53H90N2O16/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(62)55-39(40(59)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-68-51-48(65)50(47(64)43(36-57)69-51)71-53(52(66)67)34-41(60)45(54-38(3)58)49(70-53)46(63)42(61)35-56/h6,8,12,14,18-19,23,25,30,32,39-43,45-51,56-57,59-61,63-65H,4-5,7,9-11,13,15-17,20-22,24,26-29,31,33-37H2,1-3H3,(H,54,58)(H,55,62)(H,66,67)/p-1/b8-6-,14-12-,19-18-,25-23-,32-30+/t39-,40+,41-,42+,43+,45+,46+,47-,48+,49+,50-,51+,53-/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C53H90N2O16/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(62)55-39(40(59)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-68-51-48(65)50(47(64)43(36-57)69-51)71-53(52(66)67)34-41(60)45(54-38(3)58)49(70-53)46(63)42(61)35-56/h6,8,12,14,18-19,23,25,30,32,39-43,45-51,56-57,59-61,63-65H,4-5,7,9-11,13,15-17,20-22,24,26-29,31,33-37H2,1-3H3,(H,54,58)(H,55,62)(H,66,67)/b8-6-,14-12-,19-18-,25-23-,32-30+/t39-,40+,41-,42+,43+,45+,46+,47-,48+,49+,50-,51+,53-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:6]=[CH:8]\[CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:21]/[CH:23]=[CH:25]\[CH2:27][CH2:29][CH2:31][CH2:33][C:44](=[N:55][C@@H:39]([CH2:37][O:68][C@H:51]1[C@H:48]([OH:65])[C@@H:50]([O:71][C@:53]2([C:52](=[O:66])[OH:67])[CH2:34][C@H:41]([OH:60])[C@@H:45]([N:54]=[C:38]([CH3:3])[OH:58])[C@H:49]([C@@H:46]([C@@H:42]([CH2:35][OH:56])[OH:61])[OH:63])[O:70]2)[C@@H:47]([OH:64])[C@@H:43]([CH2:36][OH:57])[O:69]1)[C@@H:40](/[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:59])[OH:62] |
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