Feedback

Castacrenin E

Properties

Image

Occurences in reactions

MNX_ID

MNXM120325

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₄₇H₂₈O₂₉

charge

mass

1056.07162

reference

hmdb:HMDB0031904

InChIKey

IPFQZCIOMMYBJU-UHFFFAOYSA-N

InChI

InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24)40(63)34(22)61/h1-4,14,23-24,36,38-39,48-62H,5H2,(H,64,65)

SMILES

O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)C1OC(=O)C2C4=C(O)C(=O)C23Oc2c(O)c(O)cc(C(=O)O)c2C13

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0031904	Castacrenin E 7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-Pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3³⁴,⁴⁶.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁹.0³⁷,⁴⁵.0³⁹,⁴⁴.0³⁷,⁵²]dopentaconta-5,7,9,11,13,15,23,25,27,29(49),30,32,34,39(44),40,42-hexadecaene-43-carboxylate 7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3³⁴,⁴⁶.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁹.0³⁷,⁴⁵.0³⁹,⁴⁴.0³⁷,⁵²]dopentaconta-5(10),6,8,11,13,15,23,25,27,29,31,33(49),34,39,41,43-hexadecaene-43-carboxylic acid
hmdb:HMDB31904	secondary/obsolete/fantasy identifier