| Properties | Image |
|---|
| MNX_ID | MNXM9767 |
 |
| reference | metacycM:CPD-8956 |
| formula | C55H40O34 |
| global charge | 0 |
| mol weight | 1244.891 |
| InChIKey | KRUHGJUVSMJNKV-YIVDHKKMSA-N |
| InChI | InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)46(87-51(78)19-7-29(62)41(71)30(63)8-19)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/t37-,45-,46+,47-,55+/m1/s1 |
| SMILES | O=C(OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1)C1=CC(O)=C(O)C(O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)46(87-51(78)19-7-29(62)41(71)30(63)8-19)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/t37-,45-,46+,47-,55+/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[C:16]([C:48](=[O:75])[O:82][CH2:15][C@@H:37]2[C@@H:45]([O:86][C:52]([C:21]3=[CH:11][C:33]([OH:66])=[C:43]([OH:73])[C:35]([O:83][C:49]([C:17]4=[CH:3][C:25]([OH:58])=[C:39]([OH:69])[C:26]([OH:59])=[CH:4]4)=[O:76])=[CH:13]3)=[O:79])[C@H:46]([O:87][C:51]([C:19]3=[CH:7][C:29]([OH:62])=[C:41]([OH:71])[C:30]([OH:63])=[CH:8]3)=[O:78])[C@@H:47]([O:88][C:53]([C:22]3=[CH:12][C:34]([OH:67])=[C:44]([OH:74])[C:36]([O:84][C:50]([C:18]4=[CH:5][C:27]([OH:60])=[C:40]([OH:70])[C:28]([OH:61])=[CH:6]4)=[O:77])=[CH:14]3)=[O:80])[C@H:55]([O:89][C:54]([C:20]3=[CH:9][C:31]([OH:64])=[C:42]([OH:72])[C:32]([OH:65])=[CH:10]3)=[O:81])[O:85]2)[CH:2]=[C:24]([OH:57])[C:38]([OH:68])=[C:23]1[OH:56] |
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