1-18:3-2-16:0-Digalactosyldiacylglycerol

PubChem CID: 57403927

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Compound Synonyms	18:3-16:0-DGDG, 1-18:3-2-16:0-digalactosyldiacylglycerol, CHEMBL1951712, CHEBI:136797, DGDG(18:3(9Z,12Z,15Z)/16:0), digalactosyldiacylglycerol 18:3(9Z,12Z,15Z)/16:0, 1-alpha-linolenoyl-2-palmitoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol, (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol
Topological Polar Surface Area	231.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	64.0
Isotope Atom Count	0.0
Molecular Complexity	1260.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	[(2S)-2-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]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob	0.0
Xlogp	9.1
Molecular Formula	C49H86O15
Prediction Swissadme	0.0
Inchi Key	IJEZFJFCQWYKEM-GDVDIDQFSA-N
Fcsp3	0.8367346938775511
Logs	-2.77
Rotatable Bond Count	39.0
Logd	4.011
Compound Name	1-18:3-2-16:0-Digalactosyldiacylglycerol
Prediction Hob Swissadme	0.0
Exact Mass	914.597
Formal Charge	0.0
Monoisotopic Mass	914.597
Hydrogen Bond Acceptor Count	15.0
Molecular Weight	915.2
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	3.0
Esol	-8.660714399999998
Inchi	InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1
Smiles	CCCCCCCCCCCCCCCC(=O)O[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)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Nring	2.0
Defined Bond Stereocenter Count	3.0

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16. Outgoing r'ship FOUND_IN to/from Bauhinia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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47. Outgoing r'ship FOUND_IN to/from Tiliacora Racemosa (Plant) Rel Props:Reference:

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1-18:3-2-16:0-Digalactosyldiacylglycerol

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Phytochemical Properties

Associated Connections 47

Plant Connections 47