3085039
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
3085039

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

>  <PUBCHEM_CACTVS_HBOND_DONOR>
13

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAACQCAAAAAAAAAAAAAEAAAAREBIAAAAiQAAFAAAHAAHI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]methyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2-oxanyl]methoxy]-2-oxanyl]methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxan-2-yl]methyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H72O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(43)55-19-23-36(62-39-32(51)27(46)25(44)20(16-41)58-39)30(49)34(53)38(60-23)56-18-22-26(45)28(47)33(52)40(59-22)61-35-21(17-42)57-37(54)31(50)29(35)48/h20-23,25-42,44-54H,2-19H2,1H3/t20-,21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CRBPUTPGJMOLKF-XKAQZKNMSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.1

>  <PUBCHEM_EXACT_MASS>
904.451524

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H72O22

>  <PUBCHEM_MOLECULAR_WEIGHT>
905

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
354

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
904.451524

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
62

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
29  10  5
31  11  6
32  12  5
36  13  6
37  14  5
39  15  5
40  17  6
43  18  6
44  19  6
23  2  6
34  2  6
25  42  5
27  35  6
38  45  5
30  4  5
33  4  6
41  46  5
28  5  6
24  8  5
26  9  6

$$$$
