Search MNXref
 Feedback

Psidinin B

PropertiesImage
MNX_IDMNXM130063 Image of MNXM130063
referencehmdb:HMDB0039763
formulaC55H36O31
global charge0
mol weight1192.862
InChIKeyJWYWLEDKHVAFKH-UHFFFAOYSA-N
InChIInChI=1S/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2
SMILESO=C1OCC2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C4=C3C(=O)OC(C2OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C12)C1OC(=O)C2C4=C(O)C(=O)C23OC2=C(C(O)=CC4=C2CC(O)C(C2=CC(O)=C(O)C(O)=C2)O4)C13
MNX internals
InChI (mnx)InChI=1/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2/t20?,22?,31?,32?,44?,46?,47?,48?,55? Image of MNXM130063
SMILES (mnx)[CH:1]1=[C:9]([CH:44]2[CH:20]([OH:62])[CH2:3][C:10]3=[C:45]4[C:26](=[C:14]([OH:56])[CH:7]=[C:21]3[O:81]2)[CH:31]2[CH:47]3[CH:48]5[CH:46]6[CH:22]([CH2:8][O:80][C:50](=[O:75])[C:11]7=[C:23]([C:24]8=[C:38]([OH:68])[C:35]([OH:65])=[C:18]([OH:60])[CH:5]=[C:12]8[C:52](=[O:77])[O:83]6)[C:37]([OH:67])=[C:34]([OH:64])[C:17]([OH:59])=[CH:4]7)[O:82][C:51](=[O:76])[C:13]6=[C:25]([C:27]7=[C:40]([OH:70])[C:43]([OH:73])=[C:41]([OH:71])[C:28](=[C:29]7[C:53](=[O:78])[O:85]5)[C:30]5=[C:42]([OH:72])[C:49](=[O:74])[C:55]2([CH:32]5[C:54](=[O:79])[O:84]3)[O:86]4)[C:39]([OH:69])=[C:36]([OH:66])[C:19]([OH:61])=[CH:6]6)[CH:2]=[C:16]([OH:58])[C:33]([OH:63])=[C:15]1[OH:57]
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:HMDB0039763
JWYWLEDKHVAFKH-UHFFFAOYSA-N 		Psidinin B
7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴⁰,⁴⁵.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,45,47-hexadecaene-4,17,22,36,52,55-hexone

hmdb:HMDB39763 		secondary/obsolete/fantasy identifier