NP-MRD: Showing NP-Card for 3β-acetoxy-7β,15α,22-trihydroxyhopane (NP0010401)

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Record Information

Version

1.0

Created at

2021-01-05 19:56:05 UTC

Updated at

2021-07-15 17:05:59 UTC

NP-MRD ID

NP0010401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-acetoxy-7β,15α,22-trihydroxyhopane

Provided By

NPAtlas

Description

3Beta-acetoxy-7beta,15alpha,22-trihydroxyhopane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 3β-acetoxy-7β,15α,22-trihydroxyhopane is found in Hypocrella. It was first documented in 2011 (PMID: 21995505). Based on a literature review very few articles have been published on 3beta-acetoxy-7beta,15alpha,22-trihydroxyhopane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 91 95  0  0  0  0            999 V2000
    8.2213    1.1982    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -0.0604    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943   -1.1902    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.0176    0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.0808    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2751   -1.3085    1.6733 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1911   -0.3147    1.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5863    0.1925    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9767    1.6085    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.7405   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3869   -0.3002   -1.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8844   -0.4333   -1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4305    0.2070   -2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.2679   -0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1040    1.6955   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.1083    0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5493    0.9155    1.8284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8542    0.4064    2.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6397    0.4577    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1241    0.3189    1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8721    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.5516    1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0781    1.5365    1.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1466    1.0525    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2883    0.1444   -0.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3831   -0.3081   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    0.9745    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -0.9307    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    0.6060   -0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4407   -0.4422   -1.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9371   -0.4230   -1.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -1.6365   -2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.3705   -0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8949   -1.8082    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -0.9610   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0999    0.0204   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -2.3240   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281    1.8971    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    1.6866    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0025    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.9802    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -2.3168    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.3658    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.8237    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5650    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    2.0309   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    1.8345    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.2139    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -1.7450   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.0332   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    0.6810   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.4739   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.2302   -3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.9768   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.9612   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.4524   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.9681    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.7327    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    1.9871    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.1948    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.5041    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.5370    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.7547    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1806    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -0.6430    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    2.4607    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    1.2851    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    0.9009    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    2.5692    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    1.9901   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.4957   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    0.4775   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.2921   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530    1.8139    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3601    0.3546    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164    1.4266   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055   -1.5898    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.5331   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.2122   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.4667   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.3588   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -1.6286   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.3155   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.9466    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.4444   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.2871   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.0508   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -0.0580   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.0245   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -2.2378   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -2.7316   -1.2306 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
  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  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    8.2213    1.1982    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -0.0604    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943   -1.1902    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.0176    0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.0808    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2751   -1.3085    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.3147    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1925    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9767    1.6085    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.7405   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3869   -0.3002   -1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.4333   -1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4305    0.2070   -2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.2679   -0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1040    1.6955   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.1083    0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5493    0.9155    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.4064    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.4577    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1241    0.3189    1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8721    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.5516    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    1.5365    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    1.0525    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2883    0.1444   -0.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3758   -0.9307    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6330   -1.4739   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  4  5  1  0
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 14 15  1  6
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 19 20  1  0
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 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
M  END


  Mrv1652307012121323D          

 91 95  0  0  0  0            999 V2000
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    6.0960    0.0176    0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.0808    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5863    0.1925    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9928   -0.7405   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3869   -0.3002   -1.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7989    2.0309   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8487   -1.9466    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  1  0  0  0
 10 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 35  5  1  0  0  0  0
 16  8  1  0  0  0  0
 33 19  1  0  0  0  0
 33 14  1  0  0  0  0
 29 20  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
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  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  1  0  0  0
 11 50  1  0  0  0  0
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 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
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 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1

> <INCHI_KEY>
NUCRCPGDAUKOEZ-KJMMORIQSA-N

> <FORMULA>
C32H54O5

> <MOLECULAR_WEIGHT>
518.779

> <EXACT_MASS>
518.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
61.24923986778996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.382034613333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.977326254097349

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369328192352206

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8403698819656727

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
145.07240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    8.2213    1.1982    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -0.0604    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943   -1.1902    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.0176    0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.0808    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2751   -1.3085    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.3147    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1925    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9767    1.6085    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.7405   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3869   -0.3002   -1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.4333   -1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4305    0.2070   -2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.2679   -0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1040    1.6955   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.1083    0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5493    0.9155    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.4064    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.4577    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1241    0.3189    1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5676   -0.8721    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.5516    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    1.5365    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    1.0525    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2883    0.1444   -0.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3831   -0.3081   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    0.9745    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -0.9307    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    0.6060   -0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4407   -0.4422   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.4230   -1.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -1.6365   -2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.3705   -0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8949   -1.8082    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -0.9610   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0999    0.0204   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -2.3240   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281    1.8971    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    1.6866    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0025    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.9802    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -2.3168    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.3658    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.8237    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5650    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    2.0309   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    1.8345    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.2139    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -1.7450   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.0332   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    0.6810   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.4739   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.2302   -3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.9768   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.9612   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.4524   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.9681    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.7327    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    1.9871    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.1948    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.5041    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.5370    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.7547    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1806    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -0.6430    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    2.4607    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    1.2851    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    0.9009    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    2.5692    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    1.9901   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.4957   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    0.4775   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.2921   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530    1.8139    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3601    0.3546    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164    1.4266   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055   -1.5898    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.5331   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.2122   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.4667   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.3588   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -1.6286   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.3155   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.9466    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.4444   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.2871   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.0508   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -0.0580   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.0245   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -2.2378   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -2.7316   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 10 35  1  0
 35 36  1  6
 35 37  1  0
 35  5  1  0
 16  8  1  0
 33 19  1  0
 33 14  1  0
 29 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  6
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.221   1.198   1.151  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.449  -0.060   0.930  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.994  -1.190   0.879  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.096   0.018   0.777  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.230  -1.081   0.562  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.275  -1.309   1.673  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191  -0.315   1.844  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.586   0.193   0.543  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.977   1.609   0.360  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.993  -0.741  -0.535  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.387  -0.300  -1.819  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.884  -0.433  -1.749  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.431   0.207  -2.935  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.283   0.268  -0.560  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.104   1.696  -0.982  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.085   0.108   0.706  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.549   0.916   1.828  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.854   0.406   2.155  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.640   0.458   0.894  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.124   0.319   1.119  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.568  -0.872   1.844  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.634   1.552   1.887  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.078   1.537   1.479  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.147   1.052   0.024  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.288   0.144  -0.186  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.383  -0.308  -1.619  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.562   0.975   0.081  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.376  -0.931   0.690  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.773   0.606  -0.212  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.441  -0.442  -1.163  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.937  -0.423  -1.428  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.686  -1.637  -2.120  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.086  -0.371  -0.217  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.895  -1.808   0.227  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.449  -0.961  -0.723  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.100   0.020  -1.681  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.589  -2.324  -1.430  0.00  0.00           C+0
HETATM   38  H   UNK     0       8.028   1.897   0.289  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.808   1.687   2.055  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.314   1.002   1.250  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.919  -1.980   0.552  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.818  -2.317   1.538  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.847  -1.366   2.622  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.414  -0.824   2.490  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.511   0.565   2.476  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.799   2.031  -0.641  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.048   1.835   0.598  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.416   2.214   1.134  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.537  -1.745  -0.286  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.720  -1.033  -2.611  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.726   0.681  -2.167  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.633  -1.474  -1.887  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.954  -0.230  -3.658  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.909   1.977  -1.319  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.748   1.961  -1.880  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.400   2.452  -0.239  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.916  -0.968   1.023  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.136   0.733   2.751  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.481   1.987   1.717  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.291   1.195   2.839  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.849  -0.504   2.729  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.534   1.537   0.550  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.832  -1.755   1.276  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.740  -1.181   2.551  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.402  -0.643   2.546  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.107   2.461   1.602  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.497   1.285   2.965  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.706   0.901   2.133  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.465   2.569   1.597  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.393   1.990  -0.566  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.482  -0.496  -1.890  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.094   0.478  -2.337  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.916  -1.292  -1.816  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.353   1.814   0.752  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.360   0.355   0.509  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.916   1.427  -0.891  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.005  -1.590   0.345  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.207   1.533  -0.578  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.893  -0.212  -2.171  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.710  -1.467  -0.915  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.761   0.359  -2.176  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.157  -1.629  -2.990  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.022  -2.316  -0.182  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.849  -1.947   1.313  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.774  -2.444  -0.102  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.830  -0.287  -2.713  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.793   1.051  -1.543  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.188  -0.058  -1.552  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.860  -3.025  -0.951  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.375  -2.238  -2.499  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.605  -2.732  -1.231  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   10   16                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   35   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   14   52                                             
CONECT   13   12   53                                                       
CONECT   14   12   15   16   33                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   17    8   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   60   61                                             
CONECT   19   18   20   33   62                                             
CONECT   20   19   21   22   29                                             
CONECT   21   20   63   64   65                                             
CONECT   22   20   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   29   70                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   71   72   73                                             
CONECT   27   25   74   75   76                                             
CONECT   28   25   77                                                       
CONECT   29   24   30   20   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   32   33   81                                             
CONECT   32   31   82                                                       
CONECT   33   31   34   19   14                                             
CONECT   34   33   83   84   85                                             
CONECT   35   10   36   37    5                                             
CONECT   36   35   86   87   88                                             
CONECT   37   35   89   90   91                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
    8.2213    1.1982    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -0.0604    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943   -1.1902    0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.0176    0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.0808    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2751   -1.3085    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.3147    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1925    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9928   -0.7405   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3869   -0.3002   -1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.4333   -1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4305    0.2070   -2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.2679   -0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1040    1.6955   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.1083    0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5493    0.9155    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5676   -0.8721    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.5516    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    1.5365    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    1.0525    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2883    0.1444   -0.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3831   -0.3081   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    0.9745    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -0.9307    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    0.6060   -0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4407   -0.4422   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.4230   -1.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6864   -1.6365   -2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.3705   -0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8949   -1.8082    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -0.9610   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0999    0.0204   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -2.3240   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281    1.8971    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    1.6866    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0025    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.9802    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -2.3168    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.3658    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.8237    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5650    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    2.0309   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    1.8345    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.2139    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -1.7450   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.0332   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    0.6810   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.4739   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.2302   -3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.9768   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.9612   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.4524   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.9681    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.7327    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    1.9871    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.1948    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.5041    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.5370    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.7547    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1806    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -0.6430    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    2.4607    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    1.2851    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    0.9009    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    2.5692    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    1.9901   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.4957   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    0.4775   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.2921   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530    1.8139    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3601    0.3546    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164    1.4266   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055   -1.5898    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.5331   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.2122   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.4667   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.3588   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -1.6286   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.3155   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.9466    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.4444   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.2871   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.0508   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -0.0580   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.0245   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -2.2378   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -2.7316   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 10 35  1  0
 35 36  1  6
 35 37  1  0
 35  5  1  0
 16  8  1  0
 33 19  1  0
 33 14  1  0
 29 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  6
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3b-Acetoxy-7b,15a,22-trihydroxyhopane	Generator
3Β-acetoxy-7β,15α,22-trihydroxyhopane	Generator

Chemical Formula

C₃₂H₅₄O₅

Average Mass

518.7790 Da

Monoisotopic Mass

518.39712 Da

IUPAC Name

(1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

Traditional Name

(1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1

InChI Key

NUCRCPGDAUKOEZ-KJMMORIQSA-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
Hypocrella	NPAtlas	21995505

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	4.88	ALOGPS
logP	4.38	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.07 m³·mol⁻¹	ChemAxon
Polarizability	61.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004760

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28479705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56599468

PDB ID

Not Available

ChEBI ID

69633

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Chanthaket R, Luangsa-ard JJ, Prabpai S, Kongsaeree P: Lanostane and hopane triterpenes from the entomopathogenic fungus Hypocrella sp. BCC 14524. J Nat Prod. 2011 Oct 28;74(10):2143-50. doi: 10.1021/np200429b. Epub 2011 Oct 13. [PubMed:21995505 ]

Showing NP-Card for 3β-acetoxy-7β,15α,22-trihydroxyhopane (NP0010401)

MOL for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

3D MOL for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

3D SDF for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

3D-SDF for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

PDB for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

3D PDB for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

SMILES for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

INCHI for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

Structure for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)

3D Structure for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)