Digalactosyldiacylglycerol

PubChem CID: 10724471

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Compound Synonyms	Digalactosyldiacylglycerol, 145033-48-3, [(2S)-1-hexadecanoyloxy-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]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate, CHEBI:232711, DTXSID201103106, AKOS040762954, 1-palmitoyl-2-linoleoyl-digalactosylglycerol, DGDG(16:0/18:2(9Z,12Z)), (2S)-3-[(1-Oxohexadecyl)oxy]-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-I+/--D-galactopyranosyl-I(2)-D-galactopyranoside
Topological Polar Surface Area	231.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	64.0
Isotope Atom Count	0.0
Molecular Complexity	1220.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	[(2S)-1-hexadecanoyloxy-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]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Prediction Hob	0.0
Xlogp	9.8
Molecular Formula	C49H88O15
Prediction Swissadme	0.0
Inchi Key	QZXMUPATKGLZAP-DXLAUQRQSA-N
Fcsp3	0.8775510204081632
Logs	-2.807
Rotatable Bond Count	40.0
Logd	4.175
Compound Name	Digalactosyldiacylglycerol
Prediction Hob Swissadme	0.0
Exact Mass	916.612
Formal Charge	0.0
Monoisotopic Mass	916.612
Hydrogen Bond Acceptor Count	15.0
Molecular Weight	917.2
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	2.0
Esol	-9.041913600000003
Inchi	InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1
Smiles	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Nring	2.0
Defined Bond Stereocenter Count	2.0

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83. Outgoing r'ship FOUND_IN to/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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94. Outgoing r'ship FOUND_IN to/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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100. Outgoing r'ship FOUND_IN to/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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108. Outgoing r'ship FOUND_IN to/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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133. Outgoing r'ship FOUND_IN to/from Trema Dielsiana (Plant) Rel Props:Reference:

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Digalactosyldiacylglycerol

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Phytochemical Properties

Associated Connections 133

Plant Connections 133