Q105272913

[object Object]
Name(2r)-2-hydroxy-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate
WikidataQ105272913
Mol. formulaC33H58O14
CAS registry number-
Mol. weight678.8065

Representations

Temporary LOTUS idLTS0037743
Name(2r)-2-hydroxy-3-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9z,12z)-octadeca-9,12-dienoate
Canonical SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC name(2R)-2-hydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate
InChIInChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23+,24+,26-,27-,28-,29-,30+,31+,32+,33-/m0/s1
InChIKeyUHISGSDYAIIBMO-OYIRRZLISA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Kaempferia  Kaempferia parviflora Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Eria  Eria parviflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acids|Fatty acidsGlycerolipids|GlycerolipidsGlycosyldiacylglycerols|Fatty acyl glycosides of mono- and disaccharides

Molecular Properties

Total atom number105
Heavy atom number47
Bond count48
Number of carbons33
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp2.1
Alogp24.4
Apol 107.982
Bpol 73.944
EccentricConnectivityIndexDescriptor 2384
FmfDescriptor 0.2979
Fsp3 0.8485
FragmentComplexityDescriptor 9074.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber12490
Xlogp 4.16
ZagrebIndex 218
TopoPSA 225.06