NP-MRD: Showing NP-Card for Rhizoxin M1 (NP0006542)

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Record Information

Version

2.0

Created at

2020-12-09 03:31:45 UTC

Updated at

2021-07-15 16:55:06 UTC

NP-MRD ID

NP0006542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizoxin M1

Provided By

NPAtlas

Description

Methyl 2-[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]Heptadeca-7,14-dien-10-yl]acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Rhizoxin M1 is found in Burkholderia sp. Based on a literature review very few articles have been published on methyl 2-[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]Heptadeca-7,14-dien-10-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 94 96  0  0  0  0            999 V2000
   -9.2339   -3.1934   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -3.1486   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -2.8222   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180   -2.5668    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -2.7560   -0.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9980   -1.3345   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4927   -1.3662   -0.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9131   -2.3566   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.0335   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -0.7362   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.2629   -3.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.0663   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1617   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1724   -0.3198   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5300   -1.4882   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.6984    1.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0829   -1.9179    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.7093    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -1.1151    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.3409    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.3723    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.0030   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.0053   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -0.4020    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    0.3852   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.4009   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904    1.3738   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131    1.0246   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8666   -0.1260   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687   -0.8692   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -0.5041   -0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.0037    0.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4439    2.0995    0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4738    4.0054    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    2.4010    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    3.3040    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0612    2.7600   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    2.0979   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    1.8667    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3733    2.6627    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    0.4385    0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3733    0.4311    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -0.5121    0.7175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7029   -3.1627   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149   -4.1569   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956   -2.3664   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -3.3678    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -3.2169   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -0.9293   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -0.3315   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.5857    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -3.3926   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -2.8790   -2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.0731    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.6027   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -2.2219   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -1.1270   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.0691   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.0348    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.6650    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.3310    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -2.0312    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -1.4125    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.0110   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -0.6928    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.3121   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -0.0393    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957    0.0785    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111   -1.4921    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573    0.6853   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2478    2.2701   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -1.9698   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -0.5239   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2072   -0.7497    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.4460    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    0.6478    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    1.7307   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    3.1991    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    4.6297    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    3.4736    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    4.6794    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    4.2898    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    2.8872   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.7191   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.3061    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    3.3828   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    1.9865   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7134    3.1815    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1128    0.0660   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155    1.3339    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -1.2387    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -0.0241    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 13 32  1  0  0  0  0
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 31 26  1  0  0  0  0
 38 35  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  6  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
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 19 63  1  0  0  0  0
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M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -9.2339   -3.1934   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -3.1486   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -2.8222   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180   -2.5668    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -2.7560   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -1.3345   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4927   -1.3662   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.3566   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.0335   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -0.7362   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.2629   -3.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.0663   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1617   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1724   -0.3198   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5300   -1.4882   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0829   -1.9179    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7785   -1.1151    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.3409    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.3723    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.0030   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4738    4.0054    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0612    2.7600   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    2.0979   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    1.8667    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.5089    0.4385    0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3733    0.4311    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -0.5121    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7029   -3.1627   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149   -4.1569   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119063D          

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 38 84  1  1  0  0  0
 39 85  1  0  0  0  0
 40 86  1  0  0  0  0
 41 87  1  1  0  0  0
 42 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
 43 91  1  6  0  0  0
 44 92  1  0  0  0  0
 45 93  1  0  0  0  0
 45 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/[C@@]2([H])O[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28-,29-,30+,31-,34+,35+/m1/s1

> <INCHI_KEY>
SYVYSCPBRIHWQE-VRAWKDPKSA-N

> <FORMULA>
C35H49NO9

> <MOLECULAR_WEIGHT>
627.775

> <EXACT_MASS>
627.340732162

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.95845013676757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2S,4R,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.5762794226666648

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.408694194115732

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693252641010055

> <JCHEM_PKA_STRONGEST_BASIC>
0.5949715397697548

> <JCHEM_POLAR_SURFACE_AREA>
151.85

> <JCHEM_REFRACTIVITY>
173.92710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2S,4R,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -9.2339   -3.1934   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -3.1486   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -2.8222   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180   -2.5668    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -2.7560   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -1.3345   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4927   -1.3662   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.3566   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.0335   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -0.7362   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.2629   -3.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.0663   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1617   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1724   -0.3198   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5300   -1.4882   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.6984    1.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0829   -1.9179    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.7093    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -1.1151    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.3409    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.3723    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.0030   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.0053   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -0.4020    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    0.3852   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.4009   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904    1.3738   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131    1.0246   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8666   -0.1260   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687   -0.8692   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -0.5041   -0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.0037    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.0995    0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4098    2.8912   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    3.0174    0.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4738    4.0054    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    2.4010    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    3.3040    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0612    2.7600   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    2.0979   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    1.8667    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3733    2.6627    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    0.4385    0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3733    0.4311    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -0.5121    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7029   -3.1627   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149   -4.1569   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956   -2.3664   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -3.3678    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -3.2169   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -0.9293   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -0.3315   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.5857    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -3.3926   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -2.8790   -2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.0731    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.6027   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -2.2219   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -1.1270   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.0691   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.0348    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.6650    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.3310    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -2.0312    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -1.4125    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.0110   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -0.6928    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.3121   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -0.0393    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957    0.0785    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111   -1.4921    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573    0.6853   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2478    2.2701   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -1.9698   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -0.5239   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2072   -0.7497    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.4460    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    0.6478    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    1.7307   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    3.1991    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    4.6297    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    3.4736    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    4.6794    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    4.2898    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    2.8872   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.7191   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.3061    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    3.3828   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    1.9865   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7134    3.1815    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1128    0.0660   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155    1.3339    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -1.2387    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -0.0241    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45  6  1  0
 31 26  1  0
 38 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  1
 14 57  1  6
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  1
 17 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 27 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  1
 39 85  1  0
 40 86  1  0
 41 87  1  1
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  6
 44 92  1  0
 45 93  1  0
 45 94  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      -9.234  -3.193  -1.203  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.807  -3.149  -1.366  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.984  -2.822  -0.302  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.518  -2.567   0.804  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.501  -2.756  -0.390  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.998  -1.335  -0.481  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.493  -1.366  -0.552  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.913  -2.357  -1.453  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.908  -2.034  -2.261  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.284  -0.736  -2.354  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.175  -0.263  -3.544  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.792   0.066  -1.376  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.358  -0.162  -0.090  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.172  -0.320  -0.123  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.530  -1.488  -1.046  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.685  -0.698   1.230  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.083  -1.918   1.568  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.138  -0.709   1.380  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.779  -1.115   2.652  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.915  -0.341   0.380  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.379  -0.372   0.584  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.141  -0.003  -0.418  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.595   0.005  -0.327  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208  -0.402   0.967  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.292   0.385  -1.379  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.740   0.401  -1.321  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.590   1.374  -1.842  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.813   1.025  -1.610  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.867  -0.126  -0.962  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.069  -0.869  -0.510  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.588  -0.504  -0.788  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.731   1.004   0.812  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.444   2.099   0.037  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.410   2.891  -0.527  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.228   3.017   0.909  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.474   4.005   1.799  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.295   2.401   1.593  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.605   3.304   0.543  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.061   2.760  -0.748  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.201   2.098  -0.883  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.086   1.867   0.269  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.373   2.663   0.002  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.509   0.439   0.462  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.373   0.431   1.564  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.404  -0.512   0.718  0.00  0.00           C+0
HETATM   46  H   UNK     0      -9.703  -3.163  -2.190  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.515  -4.157  -0.685  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.496  -2.366  -0.532  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.988  -3.368   0.363  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.252  -3.217  -1.396  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.416  -0.929  -1.428  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.151  -0.332  -0.751  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.111  -1.586   0.492  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.288  -3.393  -1.475  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.562  -2.879  -2.900  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.770  -1.073   0.331  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.627   0.603  -0.516  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.695  -2.222  -1.113  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.892  -1.127  -2.016  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.377  -2.069  -0.580  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.295   0.035   1.974  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.709  -2.665   1.569  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.459  -0.331   3.041  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.414  -2.031   2.518  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.986  -1.413   3.361  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.528  -0.011  -0.588  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.787  -0.693   1.525  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.684   0.312  -1.362  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.263  -0.039   1.044  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.596   0.079   1.774  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.111  -1.492   1.082  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.757   0.685  -2.289  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.248   2.270  -2.355  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.981  -1.970  -0.714  0.00  0.00           H+0
HETATM   75  H   UNK     0      13.947  -0.524  -1.067  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.207  -0.750   0.598  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.198   1.446   1.224  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.338   0.648   1.651  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.001   1.731  -0.841  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.200   3.199   0.160  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.236   4.630   2.318  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.903   3.474   2.573  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.837   4.679   1.195  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.004   4.290   0.899  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.463   2.887  -1.656  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.476   1.719  -1.884  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.645   2.306   1.183  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.244   3.383  -0.823  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.208   1.986  -0.288  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.713   3.182   0.932  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.113   0.066  -0.392  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.715   1.334   1.781  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.729  -1.239   1.489  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.507  -0.024   1.130  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   49   50                                             
CONECT    6    5    7   45   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   54                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   32   56                                             
CONECT   14   13   15   16   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   14   17   18   61                                             
CONECT   17   16   62                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18   63   64   65                                             
CONECT   20   18   21   66                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   69   70   71                                             
CONECT   25   23   26   72                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   74   75   76                                             
CONECT   31   29   26                                                       
CONECT   32   13   33   77   78                                             
CONECT   33   32   34   35   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   36   37   38                                             
CONECT   36   35   81   82   83                                             
CONECT   37   35   38                                                       
CONECT   38   37   39   35   84                                             
CONECT   39   38   40   85                                                  
CONECT   40   39   41   86                                                  
CONECT   41   40   42   43   87                                             
CONECT   42   41   88   89   90                                             
CONECT   43   41   44   45   91                                             
CONECT   44   43   92                                                       
CONECT   45   43    6   93   94                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
   -9.2339   -3.1934   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -3.1486   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -2.8222   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180   -2.5668    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -2.7560   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -1.3345   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4927   -1.3662   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.3566   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.0335   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -0.7362   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.2629   -3.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.0663   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.1617   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1724   -0.3198   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5300   -1.4882   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.6984    1.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0829   -1.9179    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.7093    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -1.1151    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.3409    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.3723    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.0030   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.0053   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -0.4020    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    0.3852   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.4009   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904    1.3738   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131    1.0246   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8666   -0.1260   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687   -0.8692   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -0.5041   -0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.0037    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4098    2.8912   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6052    3.3040    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0612    2.7600   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    2.0979   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    1.8667    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3733    2.6627    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    0.4385    0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3733    0.4311    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -0.5121    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7029   -3.1627   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149   -4.1569   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6266    0.6027   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -2.2219   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -1.1270   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.0691   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.0348    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.6650    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.3310    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -2.0312    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -1.4125    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.0110   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -0.6928    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.3121   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -0.0393    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957    0.0785    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111   -1.4921    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5066   -0.0241    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
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  7  8  1  0
  8  9  2  0
  9 10  1  0
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  9 55  1  0
 13 56  1  1
 14 57  1  6
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  1
 17 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 27 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  1
 39 85  1  0
 40 86  1  0
 41 87  1  1
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  6
 44 92  1  0
 45 93  1  0
 45 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid	Generator

Chemical Formula

C₃₅H₄₉NO₉

Average Mass

627.7750 Da

Monoisotopic Mass

627.34073 Da

IUPAC Name

methyl 2-[(1S,2S,4R,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

Traditional Name

methyl [(1S,2S,4R,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H]1C\C=C/C(=O)OC(C[C@H](O)C2(C)O[C@@H]2\C=C/[C@@H](C)C(O)C1)[C@H](C)[C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

InChI Identifier

InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28?,29?,30+,31-,34+,35?/m1/s1

InChI Key

SYVYSCPBRIHWQE-VRAWKDPKSA-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
Burkholderia sp.	NPAtlas	16939276

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Macrolide
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
2,4-disubstituted 1,3-oxazole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Oxazole
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.29	ALOGPS
logP	3.58	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.93 m³·mol⁻¹	ChemAxon
Polarizability	70.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018730

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhizoxin M1 (NP0006542)

MOL for NP0006542 (Rhizoxin M1)

3D MOL for NP0006542 (Rhizoxin M1)

3D SDF for NP0006542 (Rhizoxin M1)

3D-SDF for NP0006542 (Rhizoxin M1)

PDB for NP0006542 (Rhizoxin M1)

3D PDB for NP0006542 (Rhizoxin M1)

SMILES for NP0006542 (Rhizoxin M1)

INCHI for NP0006542 (Rhizoxin M1)

Structure for NP0006542 (Rhizoxin M1)

3D Structure for NP0006542 (Rhizoxin M1)