NP-MRD: Showing NP-Card for Melleolide M (NP0003259)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:27 UTC

Updated at

2021-07-15 16:45:56 UTC

NP-MRD ID

NP0003259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melleolide M

Provided By

NPAtlas

Description

Melleolide M is found in Armillariella. Based on a literature review very few articles have been published on (2R,2aS,4aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 60 63  0  0  0  0            999 V2000
   -5.4855    1.6370    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    1.4518    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712    1.6290   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    2.0439   -0.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    1.4774   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    1.6428   -2.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.1500   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.9745   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.6536   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    1.1230   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.9532    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    1.1194    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.6318    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.5008    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294    1.4488    0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4831    0.3163    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9410    0.4839    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.2396    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4062   -0.6720   -0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1277   -1.4054   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.3937   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.1948   -0.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3540   -0.6320    1.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3151   -1.5053    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.6328   -0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6830   -0.7050   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9901    0.3191   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -1.4517    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.0960    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -1.0825    1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.8684    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    2.4794    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.6763    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612    1.8832   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    1.0308   -3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4975   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.6677    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3093    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.7908   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.0065    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.5148    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    1.0994    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.2809   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9729   -2.0035   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6924   -1.0194    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 19 26  1  0  0  0  0
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 27 28  1  6  0  0  0
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 10  2  1  0  0  0  0
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  1 32  1  0  0  0  0
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  9 37  1  0  0  0  0
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 29 58  1  0  0  0  0
 30 59  1  1  0  0  0
 31 60  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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   -5.2560    1.4518    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2567    1.4774   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0157    1.1500   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.9745   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.6536   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1133    1.1194    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.6318    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117463D          

 60 63  0  0  0  0            999 V2000
   -5.4855    1.6370    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    1.4518    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3151   -1.5053    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.6328   -0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6830   -0.7050   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9901    0.3191   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -1.4517    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.0960    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -1.0825    1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.8684    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    2.4794    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.6763    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612    1.8832   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    1.0308   -3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4975   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.6677    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3093    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.7908   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.0065    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.5148    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    1.0994    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.2809   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.1431   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -2.0035   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -2.9790    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -1.5769   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -3.6906   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -1.9322    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -2.0501   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.4156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.1869   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    1.1852   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.5718   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938   -1.8928   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -2.1809    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.7094    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    0.7898    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -1.0194    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10  2  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 30 18  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  6  0  0  0
 19 45  1  6  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  1  0  0  0
 31 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)O[C@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])[C@]([H])(C([H])=C(C([H])([H])O[H])[C@]23O[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])O[H])C(=C1Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1

> <INCHI_KEY>
PBSFHHQIJGTBQH-NDVLAHOZSA-N

> <FORMULA>
C23H29ClO7

> <MOLECULAR_WEIGHT>
452.93

> <EXACT_MASS>
452.160181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.33573723177063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2aS,4aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
3.244869051666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.025044968014907

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.208694711946623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7659471047328115

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
115.27299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,4aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.4855    1.6370    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    1.4518    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712    1.6290   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    2.0439   -0.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    1.4774   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    1.6428   -2.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.1500   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.9745   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.6536   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    1.1230   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.9532    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    1.1194    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.6318    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.5008    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294    1.4488    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.3163    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9410    0.4839    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.2396    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4062   -0.6720   -0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1277   -1.4054   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.3937   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.1948   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -2.8666   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6320    1.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3151   -1.5053    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.6328   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.7050   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9901    0.3191   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -1.4517    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.0960    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -1.0825    1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.8684    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    2.4794    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.6763    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612    1.8832   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    1.0308   -3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4975   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.6677    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3093    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.7908   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.0065    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.5148    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    1.0994    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.2809   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.1431   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -2.0035   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -2.9790    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -1.5769   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -3.6906   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -1.9322    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -2.0501   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.4156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.1869   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    1.1852   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.5718   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938   -1.8928   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -2.1809    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.7094    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    0.7898    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -1.0194    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  1
 19 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 10  2  1  0
 24 14  1  0
 24 16  1  0
 30 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  6
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  1
 31 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.486   1.637   1.560  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.256   1.452   0.113  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.371   1.629  -0.714  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -7.933   2.044  -0.061  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -6.257   1.477  -2.076  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.335   1.643  -2.940  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.016   1.150  -2.571  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.904   0.975  -1.734  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.746   0.654  -2.361  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.012   1.123  -0.388  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.888   0.953   0.536  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.113   1.119   1.784  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.603   0.632   0.210  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.618   0.501   1.212  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.529   1.449   0.844  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.483   0.316   1.156  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.941   0.484   2.615  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.554   0.240   0.159  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.406  -0.672  -0.986  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.128  -1.405  -1.050  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.202  -1.394  -0.131  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.022  -2.195  -0.365  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.973  -2.867  -1.603  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.354  -0.632   1.096  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.315  -1.505   2.203  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.595  -1.633  -0.956  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.683  -0.705  -0.459  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.990   0.319  -1.502  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.894  -1.452   0.032  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.936  -0.096   0.741  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.875  -1.083   1.693  0.00  0.00           O+0
HETATM   32  H   UNK     0      -6.570   1.868   1.753  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.919   2.479   2.004  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.323   0.676   2.082  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.261   1.883  -2.614  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.926   1.031  -3.644  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.883   0.498  -1.928  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.993   0.668   2.248  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.567   2.309   1.543  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.537   1.791  -0.191  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.160   1.006   3.213  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.064  -0.515   3.095  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.849   1.099   2.673  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.720   1.281  -0.259  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.507  -0.143  -1.981  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.973  -2.003  -1.963  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.178  -2.979   0.400  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.929  -1.577  -0.410  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.429  -3.691  -1.551  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.576  -1.932   2.280  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.801  -2.050  -1.947  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.453  -2.416  -0.166  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.873  -0.187  -2.505  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.326   1.185  -1.514  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.072   0.572  -1.442  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.394  -1.893  -0.851  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.580  -2.181   0.781  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.578  -0.709   0.486  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.489   0.790   1.046  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.692  -1.019   2.248  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5   35                                                       
CONECT    7    5    8   36                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   37                                                       
CONECT   10    8   11    2                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24   38                                             
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   18   24                                             
CONECT   17   16   41   42   43                                             
CONECT   18   16   19   30   44                                             
CONECT   19   18   20   26   45                                             
CONECT   20   19   21   46                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   47   48                                             
CONECT   23   22   49                                                       
CONECT   24   21   25   14   16                                             
CONECT   25   24   50                                                       
CONECT   26   19   27   51   52                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   53   54   55                                             
CONECT   29   27   56   57   58                                             
CONECT   30   27   31   18   59                                             
CONECT   31   30   60                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
   -5.4855    1.6370    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    1.4518    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712    1.6290   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    2.0439   -0.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    1.4774   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    1.6428   -2.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.1500   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.9745   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.6536   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    1.1230   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.9532    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    1.1194    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.6318    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.5008    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294    1.4488    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.3163    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9410    0.4839    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.2396    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4062   -0.6720   -0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1277   -1.4054   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.3937   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.1948   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -2.8666   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.6320    1.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3151   -1.5053    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.6328   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.7050   -0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9901    0.3191   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -1.4517    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.0960    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -1.0825    1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.8684    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    2.4794    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227    0.6763    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612    1.8832   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    1.0308   -3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4975   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.6677    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3093    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    1.7908   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.0065    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.5148    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    1.0994    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.2809   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.1431   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -2.0035   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -2.9790    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -1.5769   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -3.6906   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -1.9322    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -2.0501   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.4156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.1869   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    1.1852   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.5718   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938   -1.8928   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -2.1809    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.7094    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    0.7898    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -1.0194    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  1
 19 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 10  2  1  0
 24 14  1  0
 24 16  1  0
 30 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  6
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  1
 31 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,2AS,4as,7R,7as,7BR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoic acid	Generator
Melleolide-m	MeSH

Chemical Formula

C₂₃H₂₉ClO₇

Average Mass

452.9300 Da

Monoisotopic Mass

452.16018 Da

IUPAC Name

(2R,2aS,4aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

Traditional Name

(2R,2aS,4aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4C=C(CO)[C@]23O)C(O)=CC(O)=C1Cl

InChI Identifier

InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1

InChI Key

PBSFHHQIJGTBQH-NDVLAHOZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Armillariella	NPAtlas	10805573
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Species Where Detected

Species Name	Source	Reference
Armillaria mellea	KNApSAcK Database	22123792
Armillariella mellea (Vahl. ex Fr.) Karst	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	2.01	ALOGPS
logP	3.24	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.27 m³·mol⁻¹	ChemAxon
Polarizability	47.34 Å³	ChemAxon
Number of Rings	4	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

NPA011333

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8941403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10766085

PDB ID

Not Available

ChEBI ID

169885

Good Scents ID

Not Available

References

General References

Showing NP-Card for Melleolide M (NP0003259)

MOL for NP0003259 (Melleolide M)

3D MOL for NP0003259 (Melleolide M)

3D SDF for NP0003259 (Melleolide M)

3D-SDF for NP0003259 (Melleolide M)

PDB for NP0003259 (Melleolide M)

3D PDB for NP0003259 (Melleolide M)

SMILES for NP0003259 (Melleolide M)

INCHI for NP0003259 (Melleolide M)

Structure for NP0003259 (Melleolide M)

3D Structure for NP0003259 (Melleolide M)