NP-MRD: Showing NP-Card for 1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate (NP0151172)

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Record Information

Version

2.0

Created at

2022-09-02 07:27:10 UTC

Updated at

2022-09-02 07:27:10 UTC

NP-MRD ID

NP0151172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate

Description

1-(Octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate is found in Carallia brachiata. 1-(Octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl 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


  Mrv1533004171501402D          

 55 55  0  0  0  0            999 V2000
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   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
 23 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
 31 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

129129  0  0  0  0  0  0  0  0999 V2000
   -8.2607    5.6445    7.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113    6.3010    7.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230    5.3334    7.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    5.5367    9.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    4.5795    9.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    3.4580    8.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    2.1894    8.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    1.0864    7.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    0.2737    7.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547    0.1014    6.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.6938    5.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804   -0.3665    4.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    0.3600    2.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -0.5531    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.4190    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -2.3028    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -3.1258    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -2.1543    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.8454    2.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -1.5438    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -0.6011    0.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8527   -1.0659    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -2.3737    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.9593   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -2.2754   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0490   -4.7857   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -4.8897   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -5.3822   -2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189   -5.4356   -4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -5.9127   -4.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931   -5.9429   -6.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -4.5701   -6.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -3.9209   -7.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -2.5363   -8.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -2.1066   -7.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -1.0310   -6.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.5886   -5.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -1.5021   -5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.0460   -6.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -1.9662   -6.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -1.5449   -5.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    0.7041    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.7791    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    2.8744   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2210    3.5613   -1.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2609    4.2702   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    4.4863   -2.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0247    5.3677   -2.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    5.1110   -1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    5.2565    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1905    4.1543   10.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    3.6922    7.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    1.9763    9.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    1.5329    6.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5272   -0.2314    8.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521   -0.5416    6.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334    1.2763    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    1.4221    5.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378   -0.9137    4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.0752    4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.0987    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    0.9706    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.0816    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -1.1682    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.7676    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0714   -5.6667   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -3.9598   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -6.3874   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   -4.6886   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -6.1362   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -4.4349   -4.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -5.2668   -4.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   -6.9483   -4.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -6.2937   -6.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   -6.6043   -6.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0151172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(O)C(O)OC(CO)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
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(37-53-44-42(49)39(35-46)55-45(51)43(44)50)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

> <INCHI_KEY>
NRQPXJFWQFOPFG-UHFFFAOYSA-N

> <FORMULA>
C45H74O10

> <MOLECULAR_WEIGHT>
775.077

> <EXACT_MASS>
774.528198583

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.82871739457075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
9.839002856333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.857673019336488

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30558189402411

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981085300076405

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
225.21580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+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   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   25   35                                                  
CONECT   35   34                                                            
CONECT   36   22   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Value	Source
1-(Octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₄₅H₇₄O₁₀

Average Mass

775.0770 Da

Monoisotopic Mass

774.52820 Da

IUPAC Name

1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate

Traditional Name

1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(O)C(O)OC(CO)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

InChI Identifier

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(37-53-44-42(49)39(35-46)55-45(51)43(44)50)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

InChI Key

NRQPXJFWQFOPFG-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
Carallia brachiata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Hexose monosaccharide
Fatty acid ester
Glycerol ether
Glycerolipid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.18	ALOGPS
logP	9.84	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	225.22 m³·mol⁻¹	ChemAxon
Polarizability	92.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate (NP0151172)

MOL for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

3D MOL for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

3D SDF for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

3D-SDF for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

PDB for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

3D PDB for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

SMILES for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

INCHI for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

Structure for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)

3D Structure for NP0151172 (1-(octadeca-9,12,15-trienoyloxy)-3-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate)