21582567
  -OEChem-04292400032D

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M  END
> <PUBCHEM_COMPOUND_CID>
21582567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
35

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgCIACDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFgAAPAAPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(2S)-2-[(9Z,12Z,15Z)-1-oxooctadeca-9,12,15-trienoxy]-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2-[(9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-octadeca-9,12,15-trienoyl]oxy-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QUZHZFAQJATMCA-QAZQWDDOSA-N

> <PUBCHEM_XLOGP3_AA>
10

> <PUBCHEM_EXACT_MASS>
774.52819855

> <PUBCHEM_MOLECULAR_FORMULA>
C45H74O10

> <PUBCHEM_MOLECULAR_WEIGHT>
775.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
774.52819855

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  5
15  2  5
11  3  5
12  4  5
13  5  6
18  7  6

$$$$
