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Granatin B

PropertiesImage
MNX_IDMNXM126305 Image of MNXM126305
referencehmdb:HMDB0037384
formulaC41H28O27
global charge0
mol weight952.648
InChIKeyOYPBFXPEIVEPRY-UHFFFAOYSA-N
InChIInChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
SMILESO=C(OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C2OC(=O)C2=C4C(=C(O)C(O)=C2)OC2(O)C(=O)C=C(C(=O)OC13)C4C2(O)O)C1=CC(O)=C(O)C(O)=C1
MNX internals
InChI (mnx)InChI=1/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23?,30?,32?,33?,39?,41? Image of MNXM126305
SMILES (mnx)[CH:1]1=[C:8]([C:34](=[O:54])[O:67][CH:39]2[CH:33]3[CH:32]4[CH:30]([CH:18]([CH2:7][O:62][C:35](=[O:55])[C:9]5=[CH:3][C:15]([OH:44])=[C:25]([OH:49])[C:28]([OH:52])=[C:20]5[C:21]5=[C:10]([CH:4]=[C:16]([OH:45])[C:26]([OH:50])=[C:29]5[OH:53])[C:36](=[O:56])[O:65]4)[O:63]2)[O:64][C:37](=[O:57])[C:11]2=[CH:5][C:17]([OH:46])=[C:27]([OH:51])[C:31]4=[C:22]2[CH:23]2[C:12](=[CH:6][C:19](=[O:47])[C:41]([OH:61])([C:40]2([OH:59])[OH:60])[O:68]4)[C:38](=[O:58])[O:66]3)[CH:2]=[C:14]([OH:43])[C:24]([OH:48])=[C:13]1[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0037384
OYPBFXPEIVEPRY-UHFFFAOYSA-N 		Granatin B
1,16,17,18,21,22,23,34,35,39,39-Undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoic acid
1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoate

hmdb:HMDB37384 		secondary/obsolete/fantasy identifier