NP-MRD: Showing NP-Card for (4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate (NP0218429)

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Record Information

Version

2.0

Created at

2022-09-05 19:05:41 UTC

Updated at

2022-09-05 19:05:41 UTC

NP-MRD ID

NP0218429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate

Description

Dolabelide A belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate is found in Dolabella auricularia. Based on a literature review very few articles have been published on Dolabelide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221052D          

 56 56  0  0  1  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2368   -9.5588    0.0000 O   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
    5.0013  -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
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 13 52  1  0  0  0  0
  4 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

     RDKit          3D

128128  0  0  0  0  0  0  0  0999 V2000
    9.6265   -3.4396    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -2.2319   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525   -0.9435    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430   -0.8334    0.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6831   -0.9173   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.8176   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -1.8262   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    0.1498   -2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.3331   -2.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5571   -0.7329   -2.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.7467   -1.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0903    2.0784   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.9733   -1.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1380   -0.1827   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.2630   -0.5418 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9573   -1.3115    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -2.5945   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -2.4014   -2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.5084   -2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -4.3667   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -4.0485   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -4.9117    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -2.8448   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -3.1267   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268   -1.9648   -0.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3900   -2.4149    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659   -2.2754    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090   -2.7747    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   -1.7283    2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -0.8686   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.3620   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7162    1.1760   -1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8719    2.3670   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4946    1.0473    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.0969    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.2997    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1038    1.9466    2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950    2.0977    3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1367    1.6941    4.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    2.5757    2.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    3.4434    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    2.9644    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    3.6592    1.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9013    3.5708    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    2.8941    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142    2.6731    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    3.5815   -0.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4487    5.0854   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    3.0150   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.3789   -2.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0983    0.4136    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0000   -2.3284   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0407   -0.1203   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8831   -2.8183   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3761   -2.0171   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.8530   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    1.2075   -3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.1267   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    0.0440   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    1.9759   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    2.9253   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    2.1754    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5693   -1.5244    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7490   -2.6613    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6451   -2.1263    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9373   -3.8316    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052221052D          

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 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0218429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](C\C(C)=C\[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC\C=C(C)/CC[C@@H](C[C@@H](C[C@H](CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-40(49)29(5)41-23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15-,27-22+/t28-,29-,30+,35-,36-,37+,38+,39+,40-,41+,42+/m1/s1

> <INCHI_KEY>
OBQOVDOZMKANJO-IVPHSABCSA-N

> <FORMULA>
C43H72O13

> <MOLECULAR_WEIGHT>
797.036

> <EXACT_MASS>
796.497292378

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
87.29240827976585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6E,8R,9R)-8-hydroxy-6-methyl-9-[(2S,4R,8Z,12S,14R,16S,19R,20S,21S)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate

> <JCHEM_LOGP>
4.986569427666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.673907444819626

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.134351691867263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7220697390038024

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
211.74470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6E,8R,9R)-8-hydroxy-6-methyl-9-[(2S,4R,8Z,12S,14R,16S,19R,20S,21S)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate

> <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      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.042 -17.843   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337 -24.640   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -26.950   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002 -29.260   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002 -32.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   52                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   13                                                       
CONECT   53    4   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₂O₁₃

Average Mass

797.0360 Da

Monoisotopic Mass

796.49729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC[C@H](C\C(C)=C\[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC\C=C(C)/CC[C@@H](C[C@@H](C[C@H](CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-40(49)29(5)41-23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15-,27-22+/t28-,29-,30+,35-,36-,37+,38+,39+,40-,41+,42+/m1/s1

InChI Key

OBQOVDOZMKANJO-IVPHSABCSA-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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Macrolide
Fatty alcohol
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.99	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

101179265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate (NP0218429)

MOL for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

3D MOL for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

3D SDF for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

3D-SDF for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

PDB for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

3D PDB for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

SMILES for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

INCHI for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

Structure for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)

3D Structure for NP0218429 ((4r,6e,8r,9r)-8-hydroxy-6-methyl-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-12,14,16-tris(acetyloxy)-4,20-dihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]dec-6-en-4-yl acetate)