NP-MRD: Showing NP-Card for 11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid (NP0159440)

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Record Information

Version

2.0

Created at

2022-09-02 17:11:33 UTC

Updated at

2022-09-02 17:11:33 UTC

NP-MRD ID

NP0159440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid

Description

11-[(3-{[3-({3,5-Dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. 11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid is found in Cuscuta chinensis. 11-[(3-{[3-({3,5-Dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519062D          

 61 64  0  0  0  0            999 V2000
    3.3980   -8.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387  -10.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178  -11.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077  -11.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376  -10.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777  -10.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878  -10.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -9.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381  -10.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -9.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -9.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -8.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -8.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -9.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878  -12.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980  -12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381  -12.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482  -12.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883  -11.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984  -11.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182  -13.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284  -13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782  -13.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482  -14.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680  -13.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279  -14.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980  -14.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -15.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782  -15.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883  -16.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583  -16.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381  -16.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -17.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279  -16.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878  -17.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -15.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477  -15.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077  -16.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777  -16.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376  -17.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077  -18.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275  -17.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126  -17.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574  -16.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527  -16.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928  -17.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227  -17.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628  -18.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928  -19.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730  -18.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131  -18.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430  -17.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531  -17.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029  -16.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730  -16.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975  -15.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275  -15.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 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
 44 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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
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 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 50 58  1  0  0  0  0
 58 59  1  0  0  0  0
 48 60  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

133136  0  0  0  0  0  0  0  0999 V2000
    7.1514    0.8376    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    2.0412    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    1.7953    2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    0.6376    2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    0.9103    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.2025    0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1415   -1.5534    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -2.1509   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263   -1.7524   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.5413   -2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -0.1232   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    0.1865   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621    0.6023   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9275    0.9060   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888   -0.2763   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853    0.1166    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    1.2696    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981   -0.7807    1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.2039   -0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.5864   -0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5957    1.8437   -1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    1.9076   -2.6734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3739    3.0254   -3.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    4.2695   -2.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2910   -1.3862   -3.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.3548   -1.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5092   -1.3835   -0.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -1.5336   -0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2541   -2.7694   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -3.8686   -0.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4729   -4.3892   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -5.5110    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -3.7482    1.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2988   -4.7806    2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -2.4421    2.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0918   -2.4715    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.2767    1.1939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3364   -1.0223    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    0.1832    1.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2312   -0.0157    3.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    1.1416    3.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4725    2.0637    4.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.8547    3.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1853    3.0631    2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9856    2.5905    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0046   -0.4976   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3517   -0.2541   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8096    0.5343   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    0.7763    1.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3410    2.0035    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    0.5898    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    1.1920    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -0.0043    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946    2.2073    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.8978    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    2.7214    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    1.7559    3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.5833    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.3440    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    1.2547   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.8037    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.1881    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -1.9414    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0214   -0.7888   -3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    0.8518   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3237    1.0740   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507    1.5402   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242   -0.1795   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191519062D          

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M  END
> <DATABASE_ID>
NP0159440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CCCCCCCCCC(O)=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H72O21/c1-4-5-11-14-21(15-12-9-7-6-8-10-13-16-24(43)44)56-39-35(30(50)27(47)22(17-41)57-39)61-40-36(31(51)28(48)23(18-42)58-40)60-38-33(53)34(26(46)20(3)55-38)59-37-32(52)29(49)25(45)19(2)54-37/h19-23,25-42,45-53H,4-18H2,1-3H3,(H,43,44)

> <INCHI_KEY>
IIIBAFGYJYVDRT-UHFFFAOYSA-N

> <FORMULA>
C40H72O21

> <MOLECULAR_WEIGHT>
888.995

> <EXACT_MASS>
888.456609338

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.90465695840001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.11965839866666511

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.869158665765728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019602669778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674368288396

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
205.31890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.343 -15.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.187 -18.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.179 -19.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -21.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.327 -22.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.814 -21.888   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310 -20.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.318 -19.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.831 -19.559   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.839 -18.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.351 -18.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.359 -17.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.871 -17.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.880 -16.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.392 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.400 -15.776   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.896 -18.395   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.831 -23.634   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.343 -23.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.351 -22.761   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.863 -23.052   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.871 -21.888   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.384 -22.179   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.367 -24.507   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.880 -24.798   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.359 -25.671   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.863 -27.126   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.847 -25.380   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.839 -26.544   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.343 -27.999   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.855 -28.290   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.359 -29.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.871 -30.036   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.376 -31.492   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.351 -30.910   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.855 -32.365   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.839 -30.619   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.831 -31.783   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335 -29.163   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.822 -28.872   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.814 -30.036   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.318 -31.492   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.310 -32.656   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.814 -34.111   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.798 -32.365   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.210 -33.529   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.294 -30.910   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.218 -30.619   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.227 -31.783   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.722 -33.238   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.731 -34.402   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.227 -35.857   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.243 -34.111   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.251 -35.275   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.747 -32.656   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.259 -32.365   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.739 -31.492   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.243 -30.036   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.302 -29.745   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.798 -28.290   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   19                                                  
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   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   60                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   60                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   50   59                                                  
CONECT   59   58                                                            
CONECT   60   48   42   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Value	Source
11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoate	Generator

Chemical Formula

C₄₀H₇₂O₂₁

Average Mass

888.9950 Da

Monoisotopic Mass

888.45661 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(CCCCCCCCCC(O)=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C40H72O21/c1-4-5-11-14-21(15-12-9-7-6-8-10-13-16-24(43)44)56-39-35(30(50)27(47)22(17-41)57-39)61-40-36(31(51)28(48)23(18-42)58-40)60-38-33(53)34(26(46)20(3)55-38)59-37-32(52)29(49)25(45)19(2)54-37/h19-23,25-42,45-53H,4-18H2,1-3H3,(H,43,44)

InChI Key

IIIBAFGYJYVDRT-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
Cuscuta chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Sophorolipids

Alternative Parents

Substituents

Sophorolipid
Oligosaccharide
Long-chain fatty acid
Glycosyl compound
O-glycosyl compound
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Oxane
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Polyol
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	ALOGPS
logP	-0.12	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	205.32 m³·mol⁻¹	ChemAxon
Polarizability	93.9 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

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 11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid (NP0159440)

MOL for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

3D MOL for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

3D SDF for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

3D-SDF for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

PDB for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

3D PDB for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

SMILES for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

INCHI for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

Structure for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)

3D Structure for NP0159440 (11-[(3-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]hexadecanoic acid)