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Pectenotoxin 7

Properties

Image

Occurences in reactions

MNX_ID

MNXM129099

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

formula

C₄₇H₆₈O₁₆

charge

mass

888.45074

reference

hmdb:HMDB0032711

InChIKey

IJSPTHZVVHPQQN-NHXXOZDJSA-N

InChI

InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+

SMILES

CC1=C\C(C)CC2(C)CCC(O2)C23CCC(C(=O)O)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(C5(O)OCCC(C)C5O)OC4/C=C/1)O2)O3

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0032711	Pectenotoxin 7 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-35-carboxylic acid (8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-35-carboxylate PTX7
hmdb:HMDB32711	secondary/obsolete/fantasy identifier