NP-MRD: Showing NP-Card for 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate (NP0256906)

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Record Information

Version

2.0

Created at

2022-09-07 21:52:53 UTC

Updated at

2022-09-07 21:52:53 UTC

NP-MRD ID

NP0256906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

Description

2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage. 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate is found in Cucurbita moschata. 2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504192D          

 69 72  0  0  0  0            999 V2000
  -17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 36 56  1  0  0  0  0
 56 57  1  0  0  0  0
 33 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 31 62  1  0  0  0  0
 62 63  1  0  0  0  0
 28 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 26 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

145148  0  0  0  0  0  0  0  0999 V2000
   19.2137    1.7242    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4732    1.0546   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3180    0.2064   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2631    0.1524   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0797   -0.6821   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8789    0.1517   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045    0.0019   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741   -0.9894    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4220   -1.8803    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3559   -1.9593    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1174   -1.2110    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148   -2.0018    3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   -2.9343    3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187   -2.2390    3.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -1.1463    4.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138   -0.4369    4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1689    2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.8763    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    1.0448    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    1.3337    1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.9956    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.2510    1.8698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3861    1.1965    3.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    2.0245    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.9646    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0458   -0.5234   -1.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4266   -0.6335   -2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3361   -0.6864    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8282    0.4139   -2.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7716   -1.3307   -1.5041 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0890   -2.4681   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1836    0.5542    1.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8980   -0.3488    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0984    1.5926    1.6053 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.5019    2.7628    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5982    2.6980   -3.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    0.3551   -3.7072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9168   -0.6140   -3.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.2339   -3.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7204   -1.6452   -3.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -1.6389   -1.0788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2220   -2.0710    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -1.3619   -1.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5877   -1.6861   -2.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    0.1066   -1.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7329    0.7914   -2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0773    0.9531    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3566    2.4191   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1533    2.2955    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3849    0.4124   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6339    1.8243   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3237   -0.3573   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241504192D          

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 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 26 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(48)61-19-24(47)20-62-42-39(58)35(54)31(50)26(67-42)22-64-44-41(60)37(56)33(52)28(69-44)23-65-45-40(59)36(55)32(51)27(68-45)21-63-43-38(57)34(53)30(49)25(18-46)66-43/h3-4,6-7,9-10,24-28,30-47,49-60H,2,5,8,11-23H2,1H3

> <INCHI_KEY>
XURHMJYBMOEQRI-UHFFFAOYSA-N

> <FORMULA>
C45H76O24

> <MOLECULAR_WEIGHT>
1001.079

> <EXACT_MASS>
1000.472653327

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
105.38119632947385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-2.197930343000001

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096798142656658

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67761049393612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
383.36000000000007

> <JCHEM_REFRACTIVITY>
236.31250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -32.008 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -33.342 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -33.342 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.676 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -34.676 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.342 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -33.342 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -32.008  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   68                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   64                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   62                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   58                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   56                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   38   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   36   57                                                  
CONECT   57   56                                                            
CONECT   58   33   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   31   63                                                  
CONECT   63   62                                                            
CONECT   64   28   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   26   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₄₅H₇₆O₂₄

Average Mass

1001.0790 Da

Monoisotopic Mass

1000.47265 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H76O24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(48)61-19-24(47)20-62-42-39(58)35(54)31(50)26(67-42)22-64-44-41(60)37(56)33(52)28(69-44)23-65-45-40(59)36(55)32(51)27(68-45)21-63-43-38(57)34(53)30(49)25(18-46)66-43/h3-4,6-7,9-10,24-28,30-47,49-60H,2,5,8,11-23H2,1H3

InChI Key

XURHMJYBMOEQRI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cucurbita moschata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylglycerols

Alternative Parents

Substituents

Oligosaccharide
Glycosylmonoacylglycerol
Glycosylmonoradylglycerol
Glycosylglycerol
Octadecanoid
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.23	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	236.31 m³·mol⁻¹	ChemAxon
Polarizability	105.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75599916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate (NP0256906)

MOL for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D MOL for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D SDF for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D-SDF for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

PDB for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D PDB for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

SMILES for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

INCHI for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

Structure for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D Structure for NP0256906 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)