NP-MRD: Showing NP-Card for n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid (NP0315184)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 13:41:21 UTC

Updated at

2022-09-11 13:41:21 UTC

NP-MRD ID

NP0315184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid

Description

N-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid belongs to the class of organic compounds known as rhamnolipids. These are glycolipids structurally characterized by a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail. Based on a literature review very few articles have been published on N-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215412D          

 54 54  0  0  0  0            999 V2000
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    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  2  0  0  0  0
 10 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  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

133133  0  0  0  0  0  0  0  0999 V2000
    1.3254   -7.4369    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -7.7767    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -6.6536    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -5.7358    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -4.9805    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -4.1100   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -3.2599   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -2.1450   -0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6488   -1.0005   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.1292    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -2.0963    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.1467    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -0.3140    1.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8570   -0.4162    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.5986    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -1.7438   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -0.5331   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749   -0.7571   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -1.9737   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -1.7707   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.9382    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    2.1436    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    2.4672    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    2.8958    1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    4.0112    0.4002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9015    3.8235   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    3.5253   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    3.3320   -3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    3.0250   -3.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.7713   -3.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    1.6030   -3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    0.3433   -3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    5.3289    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    5.4832    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    6.7395    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    4.4574    1.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    4.4851    1.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628    4.9821    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    5.0096    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    5.2375    2.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    4.7367    4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    3.2895    4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    4.9127    4.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -2.5930    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -2.3692    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4040   -3.5548    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224   -4.2851    1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3145   -5.4242    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -3.4693    2.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6161   -4.1051    3.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -2.1039    2.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1915   -1.3584    3.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.4144    1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0055   -0.4070    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -7.6702    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -6.4251    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -8.1335    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -8.4974    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -8.3930    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -7.0372    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -6.0452    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -6.2282   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -4.9641    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -5.6800    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -4.4929    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -3.5914   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -4.8739   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -3.8845   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -2.7770   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -1.6967   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -0.1303    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.6007   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.2306    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    0.4733    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.5641    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -1.5296   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -2.5641    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.8288    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676   -2.6345   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.3048   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715    0.3816   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1377    0.1077   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058   -0.8496   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214   -1.9642   -3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -2.9009   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -2.1816   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -2.2401   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -0.6692   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.8073    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    1.0061    3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    4.0652    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    4.7961   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    3.0759   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    2.5890   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    4.3286   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.2216   -3.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    2.4804   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    2.8363   -4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    3.8818   -3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.8882   -3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    1.9121   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.5816   -4.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.4385   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.3220   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.5251   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    0.3751   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    6.1072    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    5.5065    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    7.5083    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    3.4087    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    5.9507    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    4.2353   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    4.0760    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    5.1981    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    6.3261    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    5.3253    4.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    2.5977    4.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    3.0783    3.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    3.1161    5.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    4.7327    5.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    5.9498    4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    4.1344    3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.8795   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -4.7368    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -5.0452    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -5.8151    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -6.2363    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -3.3262    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -4.9706    3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330   -2.1870    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -1.8174    4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.8924    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.2252    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  8 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 45  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  6
  9 71  1  0
  9 72  1  0
 13 73  1  1
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 20 88  1  0
 21 89  1  0
 21 90  1  0
 25 91  1  6
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 32106  1  0
 33107  1  0
 33108  1  0
 35109  1  0
 37110  1  1
 38111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 43122  1  0
 45123  1  6
 47124  1  1
 48125  1  0
 48126  1  0
 48127  1  0
 49128  1  1
 50129  1  0
 51130  1  6
 52131  1  0
 53132  1  1
 54133  1  0
M  END


  Mrv1652309112215412D          

 54 54  0  0  0  0            999 V2000
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    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  2  0  0  0  0
 10 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  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)OC(CCCCCCC)CC(O)=NC(CO)CC(C)C)OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO11/c1-7-10-13-16-19-22-33(26-36(45)43-32(29-44)25-30(4)5)52-37(46)27-34(23-20-17-14-11-8-2)53-38(47)28-35(24-21-18-15-12-9-3)54-42-41(50)40(49)39(48)31(6)51-42/h30-35,39-42,44,48-50H,7-29H2,1-6H3,(H,43,45)

> <INCHI_KEY>
BAXSYGWGGUMDOD-UHFFFAOYSA-N

> <FORMULA>
C42H79NO11

> <MOLECULAR_WEIGHT>
774.09

> <EXACT_MASS>
773.565312368

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
91.77836271171742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid

> <JCHEM_LOGP>
8.897016480333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.223778329371115

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.562968990045428

> <JCHEM_PKA_STRONGEST_BASIC>
3.4439466035370097

> <JCHEM_POLAR_SURFACE_AREA>
184.57

> <JCHEM_REFRACTIVITY>
208.48980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      16.004 -23.100   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343 -18.480   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      30.675 -20.790   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.342 -23.870   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      30.675 -25.410   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      28.007 -23.870   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   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   36   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
N-(1-Hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidate	Generator

Chemical Formula

C₄₂H₇₉NO₁₁

Average Mass

774.0900 Da

Monoisotopic Mass

773.56531 Da

IUPAC Name

N-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid

Traditional Name

N-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)OC(CCCCCCC)CC(O)=NC(CO)CC(C)C)OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H79NO11/c1-7-10-13-16-19-22-33(26-36(45)43-32(29-44)25-30(4)5)52-37(46)27-34(23-20-17-14-11-8-2)53-38(47)28-35(24-21-18-15-12-9-3)54-42-41(50)40(49)39(48)31(6)51-42/h30-35,39-42,44,48-50H,7-29H2,1-6H3,(H,43,45)

InChI Key

BAXSYGWGGUMDOD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnolipids. These are glycolipids structurally characterized by a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Rhamnolipids

Alternative Parents

Substituents

Mono-rhamnolipid
Rhamnolipid
3-(3-hydroxyalkanoyloxy)alkanoic acid
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen 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	8.9	ChemAxon
pKa (Strongest Acidic)	5.56	ChemAxon
pKa (Strongest Basic)	3.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.57 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	208.49 m³·mol⁻¹	ChemAxon
Polarizability	91.78 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

162842080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid (NP0315184)

MOL for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

3D MOL for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

3D SDF for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

3D-SDF for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

PDB for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

3D PDB for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

SMILES for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

INCHI for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

Structure for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)

3D Structure for NP0315184 (n-(1-hydroxy-4-methylpentan-2-yl)-3-{[3-({3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]decanoyl}oxy)decanoyl]oxy}decanimidic acid)