NP-MRD: Showing NP-Card for Mangiferaelactone (NP0001542)

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Record Information

Version

2.0

Created at

2020-09-10 19:07:03 UTC

Updated at

2021-08-10 02:55:07 UTC

NP-MRD ID

NP0001542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mangiferaelactone

Provided By

NPAtlas

Description

4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydro-2H-oxecin-5-yl]oxy}-4-oxobutanoic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Mangiferaelactone is found in Pestalotiopsis mangiferae. Based on a literature review very few articles have been published on 4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydro-2H-oxecin-5-yl]oxy}-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309102021072D          

 28 28  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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
  8  7  1  6  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  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END

NP0001542
     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
    6.4385   -2.9521   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -1.7948   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -0.9675   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.5191    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.3300    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.4590    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.3353    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.5758    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3643    2.3346    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.1973    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    2.8324    3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.2827    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.8025    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7753   -0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0383    0.6055   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.5489   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.5667    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -0.5663   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -1.0084    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3337   -1.0582    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316   -0.7793   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1474   -1.4050    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.2511   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.0770   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.3607   -1.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7906   -0.6243   -1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    1.2781   -0.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2197    2.4924   -1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272   -3.8190   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -2.7183    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -3.2806    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -2.0973   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.1215   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -1.6108   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.0953   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -1.4421    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.0070    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.6118    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    1.2930    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.8010    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -1.3322    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.6033    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.3972    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.2340    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    1.2182    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.2302    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    2.7182    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.0861    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.1838   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -1.2738   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    0.4645   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -0.2343    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -1.9363    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3715   -0.8652    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    1.7939   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.4624   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.2001   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.3532   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    0.9016   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    2.8565   -1.2842 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
M  END


  Mrv1652309102021072D          

 28 28  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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
  8  7  1  6  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  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0001542

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O8/c1-2-3-4-5-6-7-16-20(26)15(21)10-8-14(9-12-19(25)28-16)27-18(24)13-11-17(22)23/h8,10,14-16,20-21,26H,2-7,9,11-13H2,1H3,(H,22,23)/b10-8+/t14-,15+,16-,20+/m0/s1

> <INCHI_KEY>
OUOHBCJNWADUGG-WFRFMXGVSA-N

> <FORMULA>
C20H32O8

> <MOLECULAR_WEIGHT>
400.468

> <EXACT_MASS>
400.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3581518310065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydro-2H-oxecin-5-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.213691055

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.046871518835715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8521936250657838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3474915667115406

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
100.50680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydrooxecin-5-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001542
     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
    6.4385   -2.9521   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -1.7948   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -0.9675   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.5191    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.3300    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.4590    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.3353    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.5758    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3643    2.3346    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.1973    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    2.8324    3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.2827    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.8025    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7753   -0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0383    0.6055   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.5489   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.5667    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -0.5663   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -1.0084    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3337   -1.0582    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316   -0.7793   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1474   -1.4050    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.2511   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.0770   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.3607   -1.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7906   -0.6243   -1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    1.2781   -0.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2197    2.4924   -1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272   -3.8190   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -2.7183    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -3.2806    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -2.0973   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.1215   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -1.6108   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.0953   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -1.4421    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.0070    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.6118    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    1.2930    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.8010    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -1.3322    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.6033    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.3972    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.2340    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    1.2182    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.2302    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    2.7182    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.0861    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.1838   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -1.2738   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    0.4645   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -0.2343    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -1.9363    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3715   -0.8652    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    1.7939   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.4624   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.2001   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.3532   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    0.9016   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    2.8565   -1.2842 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
M  END

HEADER    PROTEIN                                 10-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-20         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003 -10.010   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   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    8   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    NP0001542
HETATM    1  C1  UNL     1       6.438  -2.952  -0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.387  -1.795  -1.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.137  -0.967  -0.820  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.316  -0.519   0.607  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.167   0.330   1.104  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.893  -0.459   1.029  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.705   0.335   1.524  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.433   1.576   0.764  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.364   2.335   1.201  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.593   2.197   2.125  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.575   2.832   3.223  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.742   1.283   1.910  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.539   1.802   0.752  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.656   0.775  -0.363  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.038   0.605  -0.601  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.739  -0.549  -0.414  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.150  -1.567   0.004  1.00  0.00           O  
HETATM   18  C14 UNL     1      -6.183  -0.566  -0.707  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.863  -1.008   0.598  1.00  0.00           C  
HETATM   20  C16 UNL     1      -8.334  -1.058   0.432  1.00  0.00           C  
HETATM   21  O5  UNL     1      -8.832  -0.779  -0.678  1.00  0.00           O  
HETATM   22  O6  UNL     1      -9.147  -1.405   1.478  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.023   1.251  -1.615  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.753   1.077  -1.956  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.261   0.361  -1.117  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.791  -0.624  -1.990  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.377   1.278  -0.722  1.00  0.00           C  
HETATM   28  O8  UNL     1       1.220   2.492  -1.420  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.927  -3.819  -0.705  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.073  -2.718   0.665  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.422  -3.281   0.120  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.381  -2.097  -2.224  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.247  -1.121  -0.921  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.235  -1.611  -0.913  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.072  -0.095  -1.496  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.391  -1.442   1.225  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.289   0.007   0.725  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.359   0.612   2.176  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.106   1.293   0.551  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.652  -0.801   0.002  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.027  -1.332   1.716  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.839   0.603   2.595  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.847  -0.397   1.491  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.345   2.234   0.883  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.405   1.218   2.798  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.404   0.230   1.744  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.110   2.718   0.295  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.541   2.086   1.114  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.193  -0.184  -0.032  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.442  -1.274  -1.526  1.00  0.00           H  
HETATM   51  H23 UNL     1      -6.519   0.464  -0.926  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.672  -0.234   1.395  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.421  -1.936   0.958  1.00  0.00           H  
HETATM   54  H26 UNL     1      -9.372  -0.865   2.282  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.673   1.794  -2.306  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.367   1.462  -2.902  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.176  -0.200  -0.286  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.098  -1.353  -2.067  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.369   0.902  -1.021  1.00  0.00           H  
HETATM   60  H32 UNL     1       0.295   2.856  -1.284  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   27   44
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   23   49
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   22
CONECT   22   54
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   27   57
CONECT   26   58
CONECT   27   28   59
CONECT   28   60
END

NP0001542
     RDKit          3D

60 60  0  0  0  0  0  0  0  0999 V2000
    6.4385   -2.9521   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -1.7948   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -0.9675   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.5191    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.3300    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.4590    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.3353    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.5758    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3643    2.3346    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.1973    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    2.8324    3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.2827    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.8025    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7753   -0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0383    0.6055   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.5489   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.5667    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -0.5663   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -1.0084    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3337   -1.0582    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316   -0.7793   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1474   -1.4050    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.2511   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.0770   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydro-2H-oxecin-5-yl]oxy}-4-oxobutanoate	Generator

Chemical Formula

C₂₀H₃₂O₈

Average Mass

400.4680 Da

Monoisotopic Mass

400.20972 Da

IUPAC Name

4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydro-2H-oxecin-5-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[(5R,8R,9R,10S)-10-heptyl-8,9-dihydroxy-2-oxo-3,4,5,8,9,10-hexahydrooxecin-5-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O8/c1-2-3-4-5-6-7-16-20(26)15(21)10-8-14(9-12-19(25)28-16)27-18(24)13-11-17(22)23/h8,10,14-16,20-21,26H,2-7,9,11-13H2,1H3,(H,22,23)/b10-8+/t14-,15+,16-,20+/m0/s1

InChI Key

OUOHBCJNWADUGG-WFRFMXGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500Mz MHz, Methanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500Mz, Methanol, simulated)	jeffreyavansanten@gmail.com	Not Available	Not Available	2020-09-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Pestalotiopsis mangiferae	NPAtlas	Polyhydroxylated macrolide isolated from the endophytic fungus Pestalotiopsis mangiferae

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Oxocin
Fatty acid ester
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid
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	2.39	ALOGPS
logP	2.21	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.51 m³·mol⁻¹	ChemAxon
Polarizability	43.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013317

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102367469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mangiferaelactone (NP0001542)

MOL for NP0001542 (Mangiferaelactone)

3D MOL for NP0001542 (Mangiferaelactone)

3D SDF for NP0001542 (Mangiferaelactone)

3D-SDF for NP0001542 (Mangiferaelactone)

PDB for NP0001542 (Mangiferaelactone)

3D PDB for NP0001542 (Mangiferaelactone)

SMILES for NP0001542 (Mangiferaelactone)

INCHI for NP0001542 (Mangiferaelactone)

Structure for NP0001542 (Mangiferaelactone)

3D Structure for NP0001542 (Mangiferaelactone)