Basic Information |
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Product Name: | HOLOTHURIN B |
CAS: | 11052-32-7 |
English Synonyms: | HOLOTHURIN B |
MDL Number.: | MFCD01716326 |
H bond acceptor: | 17 |
H bond donor: | 6 |
Smile: | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H]([C@@]67[C@]5(CC[C@@]6([C@](OC7=O)(C)[C@@H]8CCC(O8)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O.[Na+] |
InChi: | InChI=1S/C41H64O17S.Na/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5;/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51);/q;+1/p-1/t19-,20-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41-;/m1./s1 |
InChiKey: | InChIKey=XPKZSKANINADOD-DMJSAPSXSA-M |
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