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Simonin III

Properties

Image

Occurences in reactions

MNX_ID

MNXM130639

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

formula

C₆₃H₁₁₀O₂₄

charge

mass

1250.7387

reference

hmdb:HMDB0029976

InChIKey

GHVUZHWERYBEGZ-UHFFFAOYSA-N

InChI

InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3

SMILES

CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0029976	Simonin III 4,5-Dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoic acid 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
hmdb:HMDB29976	secondary/obsolete/fantasy identifier