MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

Castanin

	Properties	Image
MNX_ID	MNXM120330
reference	hmdb:HMDB0039245
formula	C₃₄H₂₄O₂₂
global charge	0
mol weight	784.544
InChIKey	ULOZLJUAARUDHM-UHFFFAOYSA-N
InChI	InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2
SMILES	O=C1OCC(O)C(C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC2C(O)C4=C(O)C(O)=C3O)OC(=O)C2=C(C3=CC1=C(O)C(O)=C3O)C(O)=C(O)C(O)=C2

MNX internals

InChI (mnx)	InChI=1/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2/t11?,25?,28?,29?,30?
SMILES (mnx)	[CH:1]1=[C:5]2[C:12]3=[C:6]([CH:2]=[C:9]([OH:35])[C:19]([OH:40])=[C:21]3[OH:42])[C:32](=[O:50])[O:54][CH:28]([CH:30]3[CH:29]4[CH:25]([OH:46])[C:16]5=[C:24]([OH:45])[C:27]([OH:48])=[C:23]([OH:44])[C:14](=[C:15]5[C:34](=[O:52])[O:55]4)[C:13]4=[C:22]([OH:43])[C:20]([OH:41])=[C:10]([OH:36])[CH:3]=[C:7]4[C:33](=[O:51])[O:56]3)[CH:11]([OH:37])[CH2:4][O:53][C:31](=[O:49])[C:8]1=[C:18]([OH:39])[C:26]([OH:47])=[C:17]2[OH:38]

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
Identifier	Description
hmdb:HMDB0039245 ULOZLJUAARUDHM-UHFFFAOYSA-N	Castanin 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione 2-BDBP 2-BDBP-BF4 2-Benzylamino-4-methyl-7-diethylaminobenzopyrylium 5-Desgalloylstachyurin Tomentosin?
hmdb:HMDB39245	secondary/obsolete/fantasy identifier