NP-MRD: Showing NP-Card for Cochlearoid A (NP0014207)

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Record Information

Version

2.0

Created at

2021-01-05 23:26:21 UTC

Updated at

2021-07-15 17:16:40 UTC

NP-MRD ID

NP0014207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochlearoid A

Provided By

NPAtlas

Description

Cochlearoid A is found in Ganoderma. Based on a literature review very few articles have been published on methyl (1R,2S,5S)-16-[(2Z,6E)-3-[(acetyloxy)methyl]-7,11-dimethyldodeca-2,6,10-trien-1-yl]-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1¹,⁵.0⁷,¹⁹.0¹²,¹⁷]Icosa-7(19),8,10,12(17),13,15-hexaene-5-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107003D          

 96100  0  0  0  0            999 V2000
   -2.3954   -2.2949    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.7225    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -2.6802    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.2418    1.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3357    0.2537    2.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2584    1.3933    2.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8039    1.5428    1.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7533    2.6183    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512    2.4905    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    3.9305    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    5.0238    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    1.8184    0.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8557    0.4658    0.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6115    0.7899   -0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.2091   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.5226   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.4185   -1.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0487   -0.1083    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1924   -0.7675    1.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0603   -0.1412    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.3796    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.3346    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    1.0229    0.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4534    0.3112   -0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2674    1.0212   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    1.5935   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.5473    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    2.2849   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -1.3933    0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8514   -2.1575   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -3.4054   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1904   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -3.7964   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.0604   -3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9012   -0.6455   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.8902   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332   -1.6094   -2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.2503   -3.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.6980   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -1.0917   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3977    0.2834    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.3448    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3649   -3.7256    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6125    0.3969    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1641    4.7995    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    5.9736    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069    5.0606    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    2.5543    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.1167   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    2.0094   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.2902   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.9693    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.7054    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.8806    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.8650    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.7148    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.1016   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -0.7154    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.8143    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.8835    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2897   -0.7466   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    0.3936    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    1.0365   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8402    2.1233    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    0.5078    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076    3.3401   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689    2.3451   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995    1.7946   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.4661   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.0391    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -5.0853   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -3.6180   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -4.5682   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    0.1807   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.3855   -4.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9518   -1.1711   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
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   -3.5648   -1.7225    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8039    1.5428    1.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7533    2.6183    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512    2.4905    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2135    5.0238    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9053   -1.0917   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -0.3733   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107003D          

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 22 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 36 91  1  0  0  0  0
 38 92  1  0  0  0  0
 39 93  1  0  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2O[C@@]34C5=C(O[C@@](C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[H])C4([H])[H])C([H])=C([H])C(O[H])=C5C2=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O8/c1-24(2)10-8-11-26(5)12-9-13-28(22-46-27(6)41)14-15-29-20-30(42)21-31-35-33(43)16-17-34-36(35)40(48-37(29)31)23-39(47-34,38(44)45-7)19-18-32(40)25(3)4/h10,12,14,16-17,20-21,32,42-43H,3,8-9,11,13,15,18-19,22-23H2,1-2,4-7H3/b26-12+,28-14-/t32-,39-,40+/m0/s1

> <INCHI_KEY>
FENJYNMETQOACE-ALVDNQAZSA-N

> <FORMULA>
C40H48O8

> <MOLECULAR_WEIGHT>
656.816

> <EXACT_MASS>
656.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.95510751302302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,5S)-16-[(2Z,6E)-3-[(acetyloxy)methyl]-7,11-dimethyldodeca-2,6,10-trien-1-yl]-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
8.040618178666668

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.840121782220788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090315766233026

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622079382321901

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
187.9718

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5S)-16-[(2Z,6E)-3-[(acetyloxy)methyl]-7,11-dimethyldodeca-2,6,10-trien-1-yl]-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   -2.3954   -2.2949    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.7225    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -2.6802    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.2418    1.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3357    0.2537    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    1.3933    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    1.5428    1.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7533    2.6183    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512    2.4905    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    3.9305    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    5.0238    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    1.8184    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    0.4658    0.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6115    0.7899   -0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.2091   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.5226   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.4185   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.0447    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.1083    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -0.1141    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.7675    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.1412    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.3796    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.3346    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    1.0229    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    0.3112   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    1.0212   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    1.5935   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.5473    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    2.2849   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -1.3933    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -2.1575   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -3.4054   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1904   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -3.7964   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.0604   -3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.8957   -3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -1.4773   -4.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.2034   -3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -0.6455   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.8902   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332   -1.6094   -2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.2503   -3.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.6980   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -1.0917   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -0.3733   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.2813   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    0.2834    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.3448    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.6304    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -2.8452    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -3.7256    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -2.4476    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.0433    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.6284    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.3969    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455    1.3396    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    2.3460    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1641    4.7995    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    5.9736    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069    5.0606    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    2.5543    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.1167   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    2.0094   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.2902   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.9693    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.7054    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.8806    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.8650    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.7148    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.1016   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -0.7154    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.8143    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.8835    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.8998   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    2.0972    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -0.7466   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    0.3936    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    1.0365   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697    2.0326    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    2.1233    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    0.5078    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076    3.3401   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689    2.3451   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995    1.7946   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.4661   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.0391    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -5.0853   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -3.6180   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -4.5682   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    0.1807   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.3855   -4.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -1.8605   -4.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269   -2.7711   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -2.2619   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9518   -1.1711   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 19 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 16 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 13  4  1  0
 40 15  1  0
 47 41  1  0
 48  7  1  0
 47 13  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 36 91  1  0
 38 92  1  0
 39 93  1  0
 43 94  1  0
 44 95  1  0
 45 96  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.395  -2.295   1.976  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.565  -1.722   1.573  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.618  -2.680   1.232  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.633  -0.242   1.586  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.336   0.254   2.819  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.258   1.393   2.695  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.804   1.543   1.288  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.753   2.618   1.117  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.951   2.490   0.755  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.333   3.930   1.368  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.213   5.024   1.218  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.559   1.818   0.450  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.856   0.466   0.310  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.611   0.790  -0.337  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.146   0.209  -1.480  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.821   0.523  -1.847  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.025   1.419  -1.034  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.721   1.045   0.123  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.049  -0.108   0.603  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.865  -0.114   1.885  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.192  -0.768   1.733  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.060  -0.141   0.727  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.227   0.380   1.064  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.673   0.335   2.476  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.118   1.023   0.031  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.453   0.311  -0.028  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.267   1.021  -1.075  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.409   1.593  -0.741  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.899   1.547   0.646  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.199   2.285  -1.776  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.688  -1.393   0.011  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.851  -2.158  -0.354  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.662  -3.405  -0.934  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.842  -4.190  -1.308  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.475  -3.796  -1.107  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.360  -0.060  -3.011  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.100  -0.896  -3.791  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.636  -1.477  -4.954  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.421  -1.203  -3.414  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.901  -0.646  -2.279  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.273  -0.890  -1.805  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.133  -1.609  -2.588  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.798  -2.250  -3.762  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.467  -1.698  -2.153  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.905  -1.092  -0.991  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.041  -0.373  -0.208  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.722  -0.281  -0.623  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.398   0.283   0.983  0.00  0.00           O+0
HETATM   49  H   UNK     0      -2.240  -3.345   2.044  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.596  -1.630   2.246  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.652  -2.845   0.152  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.365  -3.726   1.638  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.627  -2.448   1.597  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.522   0.043   1.835  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.957  -0.628   3.176  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.612   0.397   3.658  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.146   1.340   3.381  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.747   2.346   2.939  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.164   4.800   1.777  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.783   5.974   1.533  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.507   5.061   0.149  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.942   2.554   0.969  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.877   2.117  -0.571  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.669   2.009  -1.753  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.749   2.290  -0.766  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.088   1.969   0.726  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.303  -0.705   2.663  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.973   0.881   2.286  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.038  -1.865   1.594  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.675  -0.715   2.762  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.752  -0.102  -0.298  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.905  -0.715   2.806  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.964   0.814   3.176  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.626   0.884   2.564  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.650   0.900  -0.975  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.241   2.097   0.212  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.290  -0.747  -0.325  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.906   0.394   0.969  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.878   1.036  -2.087  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.170   2.033   1.361  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.840   2.123   0.762  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.098   0.508   0.970  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.808   3.340  -1.832  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.269   2.345  -1.482  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.100   1.795  -2.752  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.084  -1.466  -0.724  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.258  -2.039   0.887  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.538  -5.085  -1.897  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.547  -3.618  -1.969  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.396  -4.568  -0.426  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.657   0.181  -3.293  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.163  -2.385  -4.969  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.993  -1.861  -4.017  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.427  -2.771  -4.327  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.146  -2.262  -2.765  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.952  -1.171  -0.670  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   13   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   12   48                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   59   60   61                                             
CONECT   12    7   13   62   63                                             
CONECT   13   12   14    4   47                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   64   65                                             
CONECT   18   17   19   66                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   71                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23   26   75   76                                             
CONECT   26   25   27   77   78                                             
CONECT   27   26   28   79                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   80   81   82                                             
CONECT   30   28   83   84   85                                             
CONECT   31   19   32   86   87                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   88   89   90                                             
CONECT   35   33                                                            
CONECT   36   16   37   91                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   92                                                       
CONECT   39   37   40   93                                                  
CONECT   40   39   41   15                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   94                                                       
CONECT   44   42   45   95                                                  
CONECT   45   44   46   96                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   41   13                                                  
CONECT   48   46    7                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
   -2.3954   -2.2949    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.7225    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -2.6802    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.2418    1.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3357    0.2537    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    1.3933    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    1.5428    1.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7533    2.6183    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512    2.4905    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    3.9305    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    5.0238    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    1.8184    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    0.4658    0.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6115    0.7899   -0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.2091   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.5226   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.4185   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.0447    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.1083    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -0.1141    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.7675    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.1412    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.3796    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.3346    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    1.0229    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    0.3112   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    1.0212   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    1.5935   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.5473    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    2.2849   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -1.3933    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -2.1575   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -3.4054   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1904   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -3.7964   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.0604   -3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.8957   -3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -1.4773   -4.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.2034   -3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -0.6455   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.8902   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332   -1.6094   -2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.2503   -3.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.6980   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -1.0917   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -0.3733   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.2813   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    0.2834    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.3448    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.6304    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -2.8452    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -3.7256    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -2.4476    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.0433    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.6284    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.3969    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455    1.3396    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    2.3460    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1641    4.7995    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    5.9736    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069    5.0606    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    2.5543    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.1167   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    2.0094   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.2902   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.9693    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.7054    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.8806    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.8650    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.7148    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.1016   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -0.7154    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.8143    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.8835    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.8998   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    2.0972    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -0.7466   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    0.3936    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    1.0365   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697    2.0326    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    2.1233    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    0.5078    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076    3.3401   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689    2.3451   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995    1.7946   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.4661   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.0391    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -5.0853   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -3.6180   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -4.5682   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    0.1807   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.3855   -4.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -1.8605   -4.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269   -2.7711   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -2.2619   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9518   -1.1711   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 45 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,2S,5S)-16-[(2Z,6E)-3-[(acetyloxy)methyl]-7,11-dimethyldodeca-2,6,10-trien-1-yl]-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1,.0,.0,]icosa-7(19),8,10,12(17),13,15-hexaene-5-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₈O₈

Average Mass

656.8160 Da

Monoisotopic Mass

656.33492 Da

IUPAC Name

methyl (1R,2S,5S)-16-[(2Z,6E)-3-[(acetyloxy)methyl]-7,11-dimethyldodeca-2,6,10-trien-1-yl]-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC[C@@H](C(C)=C)[C@@]3(C1)OC1=C(C\C=C(\CC\C=C(/C)CCC=C(C)C)COC(C)=O)C=C(O)C=C1C1=C(O)C=CC(O2)=C31

InChI Identifier

InChI=1S/C40H48O8/c1-24(2)10-8-11-26(5)12-9-13-28(22-46-27(6)41)14-15-29-20-30(42)21-31-35-33(43)16-17-34-36(35)40(48-37(29)31)23-39(47-34,38(44)45-7)19-18-32(40)25(3)4/h10,12,14,16-17,20-21,32,42-43H,3,8-9,11,13,15,18-19,22-23H2,1-2,4-7H3/b26-12+,28-14-/t32-,39-,40+/m0/s1

InChI Key

FENJYNMETQOACE-ALVDNQAZSA-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
Ganoderma	NPAtlas	26024438

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	6.92	ALOGPS
logP	8.04	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	187.97 m³·mol⁻¹	ChemAxon
Polarizability	73.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007796

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35143520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cochlearoid A (NP0014207)

MOL for NP0014207 (Cochlearoid A)

3D MOL for NP0014207 (Cochlearoid A)

3D SDF for NP0014207 (Cochlearoid A)

3D-SDF for NP0014207 (Cochlearoid A)

PDB for NP0014207 (Cochlearoid A)

3D PDB for NP0014207 (Cochlearoid A)

SMILES for NP0014207 (Cochlearoid A)

INCHI for NP0014207 (Cochlearoid A)

Structure for NP0014207 (Cochlearoid A)

3D Structure for NP0014207 (Cochlearoid A)