131750926
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
131750926

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1670

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
29

>  <PUBCHEM_CACTVS_HBOND_DONOR>
13

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgMAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAACQAAAAGggACCAQCBS4gAMCCAAABwAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHK7CxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[6-[6-(acetoxymethyl)-2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphanyloxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-[[6-[[6-(acetyloxymethyl)-2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphinooxy-2-oxanyl]oxy]-5-hydroxy-2-(hydroxymethyl)-6-(phosphinomethyl)-4-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-2-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-[6-[6-(acetyloxymethyl)-2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphanyloxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4<I>a</I>,6,7,8,8<I>a</I>-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
6-[6-[6-(acetyloxymethyl)-2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphanyloxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[6-[6-(acetyloxymethyl)-2-[2-(hydroxymethyl)-3-[6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-phosphanyloxy-oxan-2-yl]oxy-5-oxidanyl-6-(phosphanylmethyl)oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-methyl-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[6-[6-(acetoxymethyl)-2-[3-(3,4-dihydroxy-6-methylol-5-phosphinooxy-tetrahydropyran-2-yl)oxy-5-hydroxy-2-methylol-6-(phosphinomethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H58O29P2/c1-8(39)53-5-11-14(40)16(42)28(34(57-11)61-26-15(41)13(7-66)55-10(4-38)25(26)59-31-21(47)18(44)24(65-67)9(3-37)56-31)62-33-22(48)19(45)27(29(63-33)30(49)50)60-32-20(46)17(43)23-12(58-32)6-54-36(2,64-23)35(51)52/h9-29,31-34,37-38,40-48H,3-7,66-67H2,1-2H3,(H,49,50)(H,51,52)

>  <PUBCHEM_IUPAC_INCHIKEY>
KCOUXTVJDWNYJS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-9.5

>  <PUBCHEM_EXACT_MASS>
1016.2539

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H58O29P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
1016.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
434

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1016.2539

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
67

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
26

>  <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>
34  11  3
44  12  3
39  14  3
40  15  3
45  17  3
46  18  3
48  19  3
50  20  3
53  21  3
56  23  3
57  24  3
32  3  3
36  3  3
37  54  3
38  55  3
42  60  3
47  58  3
33  5  3
51  5  3
52  62  3
59  63  3
35  6  3
43  6  3
61  64  3
41  8  3
49  8  3

$$$$
