NP-MRD: Showing NP-Card for 5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid (NP0214792)

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Record Information

Version

2.0

Created at

2022-09-05 14:11:57 UTC

Updated at

2022-09-05 14:11:57 UTC

NP-MRD ID

NP0214792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid

Description

5-[(5-{[5-(Acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic 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. 5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid is found in Simplicillium lamellicola. Based on a literature review very few articles have been published on 5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216112D          

 54 54  0  0  0  0            999 V2000
   -4.4427   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900    2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368    1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0287    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1846    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641    0.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6523    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4319    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4964    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1200    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609    4.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    1.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.0297    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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  8 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
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

122122  0  0  0  0  0  0  0  0999 V2000
   -6.0330   -1.1216   -5.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999   -0.0503   -4.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.0081   -3.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705    1.0640   -2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683    0.7218   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.7830   -0.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5453    1.4208    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    0.0930    0.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2253   -0.1560    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.2076    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.1735   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.3039    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -0.3574    0.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1844   -1.4892    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -2.8744    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -3.1812    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -4.6324    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -5.6024    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    0.9776    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.4234    1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1952    2.7605    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.7287    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    0.6851    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -0.2789    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    1.7732    0.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    1.7647   -0.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1775    2.0625    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.1072    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472   -0.2109    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3761    2.1536   -2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7617    2.3895   -2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8623   -1.0052    1.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1000   -1.6114    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1947   -2.4449    0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969   -2.0915    2.8013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0395   -2.2266    3.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -1.6795    3.8477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1461   -0.4706    4.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -1.5916    3.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5872   -0.9800    4.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    3.0652   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664    4.0547   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    5.3994   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771    3.8403    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6792    1.8123    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9952    0.6210    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0188   -2.9433   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1142   -2.5500    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -4.6430    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9783    0.9302    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970   -0.0645    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875   -0.7217    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -0.9074   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -1.4638    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -2.2413   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -3.0531    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -3.1030   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    2.5783   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4695    3.8202   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052216112D          

 54 54  0  0  0  0            999 V2000
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    1.3259    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0297    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.0297    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
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  8 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
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 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0214792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CC(O)CC(O)=O)OC(=O)CC(O)CC(CCCCC)OC(=O)CC(CC(CCCCC)OC(C)=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H68O16/c1-5-8-11-14-27(17-25(41)19-32(43)44)51-33(45)20-26(42)18-28(15-12-9-6-2)52-34(46)22-30(21-29(50-24(4)40)16-13-10-7-3)53-38-37(49)36(48)35(47)31(23-39)54-38/h25-31,35-39,41-42,47-49H,5-23H2,1-4H3,(H,43,44)

> <INCHI_KEY>
RZARMTGHXDCDDW-UHFFFAOYSA-N

> <FORMULA>
C38H68O16

> <MOLECULAR_WEIGHT>
780.946

> <EXACT_MASS>
780.45073611

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.4406948011098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid

> <JCHEM_LOGP>
2.695773576999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209256839772229

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.105374120120707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8360110754748336

> <JCHEM_POLAR_SURFACE_AREA>
256.0399999999999

> <JCHEM_REFRACTIVITY>
192.43740000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.293  -4.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.166  -2.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.875  -0.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.039   0.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.748   1.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.912   2.969   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.621   4.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.166   4.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   3.977   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.349   2.583   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.547   4.481   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.383   3.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.674   1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.510   0.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.801  -0.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.637  -1.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.928  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.928   3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.763   2.969   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.055   1.457   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.308   3.473   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.144   2.465   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.435   0.953   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.311   2.969   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.475   1.961   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.930   2.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.221   3.977   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.057   4.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.348   6.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.803   7.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.184   0.449   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.348  -0.560   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.803  -0.056   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.057  -2.072   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.221  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.676  -2.576   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.930  -4.592   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -11.785   5.489   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.241   4.985   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.532   3.473   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.987   2.969   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.278   1.457   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -16.733   0.953   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -16.151   3.977   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -17.606   3.473   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -15.860   5.489   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -17.024   6.498   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.405   5.993   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.114   7.506   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.293   2.465   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.129   1.457   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.655   1.009   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.420  -0.056   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   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    8   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51    6   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoate	Generator

Chemical Formula

C₃₈H₆₈O₁₆

Average Mass

780.9460 Da

Monoisotopic Mass

780.45074 Da

IUPAC Name

5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid

Traditional Name

5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(CC(O)CC(O)=O)OC(=O)CC(O)CC(CCCCC)OC(=O)CC(CC(CCCCC)OC(C)=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H68O16/c1-5-8-11-14-27(17-25(41)19-32(43)44)51-33(45)20-26(42)18-28(15-12-9-6-2)52-34(46)22-30(21-29(50-24(4)40)16-13-10-7-3)53-38-37(49)36(48)35(47)31(23-39)54-38/h25-31,35-39,41-42,47-49H,5-23H2,1-4H3,(H,43,44)

InChI Key

RZARMTGHXDCDDW-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
Simplicillium lamellicola	LOTUS Database	35616633

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
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.7	ChemAxon
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	192.44 m³·mol⁻¹	ChemAxon
Polarizability	84.44 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

162882810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid (NP0214792)

MOL for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

3D MOL for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

3D SDF for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

3D-SDF for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

PDB for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

3D PDB for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

SMILES for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

INCHI for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

Structure for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)

3D Structure for NP0214792 (5-[(5-{[5-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}decanoyl]oxy}-3-hydroxydecanoyl)oxy]-3-hydroxydecanoic acid)