NP-MRD: Showing NP-Card for Sch 484130 (NP0004566)

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Record Information

Version

2.0

Created at

2020-12-09 02:01:34 UTC

Updated at

2021-07-15 16:49:32 UTC

NP-MRD ID

NP0004566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 484130

Provided By

NPAtlas

Description

Sch 484130 is found in HAM-240 and Unknown-fungus hAM-240. Sch 484130 was first documented in 2003 (PMID: 12670044). Based on a literature review very few articles have been published on 11-({6-[(acetyloxy)methyl]-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)icosanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

 97 97  0  0  0  0            999 V2000
    5.5388   -1.7251    6.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8757    5.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5818   -1.2267    4.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3169   -0.4242    4.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5917    1.0698    4.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3602    1.8598    4.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6188    1.7460    2.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4465    2.2779    1.7134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8625    2.3923    0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4203    1.2835   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1626    2.0132   -1.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7271    1.3996   -2.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8636    0.4717   -2.8591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2018    0.8962   -2.3319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2746    1.1351   -0.9074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4818    1.5066   -0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2763    2.7005   -0.3703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9203    2.8795   -1.6868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7748    4.1571   -1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3806    4.2391   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    3.3338   -3.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    5.3343   -3.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3186    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.9494    0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9946   -1.3754    1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -2.4586    0.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2174   -2.0626    0.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2953   -1.2685   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.8000   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    0.0358   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.1255   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.5059   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7287   -4.5867    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -3.1098   -1.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6669   -2.4684   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.0026   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -4.0248   -3.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.4619   -4.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0598   -3.2901   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -4.4099   -6.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.8983   -6.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.0878   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8713   -2.8078    0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -1.2631    6.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -1.6786    5.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -2.7488    6.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -0.9907    6.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.1711    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -1.0590    3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.3057    4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.6610    5.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.7517    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    1.2574    3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3714    5.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.5508    4.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.9447    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.6882    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.4084    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.3310    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.7386    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.0296    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    3.1343   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7646   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.5768   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    2.9268   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.2916   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.0232   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -0.5474   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    0.2561   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    0.0713   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    1.7378   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.1405   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.8070   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    1.4714    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    0.6208   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    2.6308    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    3.6523   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    2.0552   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    2.9085   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251    5.0439   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354    4.0424   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984    6.2280   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -0.8686   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.9504    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -1.5730    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -3.0090    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -0.4966   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    1.0091   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    0.1559   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -3.9758   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.7825    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -3.9784   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -2.4392   -4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.4278   -4.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -3.4082   -6.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.9133   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -2.0845    1.6704 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  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  0  0  0  0
  9 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

 97 97  0  0  0  0  0  0  0  0999 V2000
    5.5388   -1.7251    6.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8757    5.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.2267    4.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.4242    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.0698    4.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.8598    4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.7460    2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    2.2779    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.3923    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2835   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1626    2.0132   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.3996   -2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.4717   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.8962   -2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.1351   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.5066   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    2.7005   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    2.8795   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    4.1571   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806    4.2391   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    3.3338   -3.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    5.3343   -3.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3186    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.9494    0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9946   -1.3754    1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2174   -2.0626    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.2685   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.8000   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    0.0358   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.1255   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5552   -4.4099   -6.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.8983   -6.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.0878   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8713   -2.8078    0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1100   -1.6786    5.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -2.7488    6.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -0.9907    6.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.1711    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -1.0590    3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.3057    4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

 97 97  0  0  0  0            999 V2000
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 17 77  1  0  0  0  0
 18 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 80  1  0  0  0  0
 19 81  1  0  0  0  0
 22 82  1  0  0  0  0
 24 83  1  6  0  0  0
 26 84  1  1  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 32 90  1  6  0  0  0
 33 91  1  0  0  0  0
 34 92  1  6  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 96  1  6  0  0  0
 43 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O12/c1-3-4-5-6-8-11-14-17-23(18-15-12-9-7-10-13-16-19-25(33)34)41-31-29(39)30(43-27(37)20-26(35)36)28(38)24(42-31)21-40-22(2)32/h23-24,28-31,38-39H,3-21H2,1-2H3,(H,33,34)(H,35,36)/t23-,24-,28-,29-,30+,31+/m1/s1

> <INCHI_KEY>
JCZVXFVSMFTVAF-UHFFFAOYSA-N

> <FORMULA>
C31H54O12

> <MOLECULAR_WEIGHT>
618.761

> <EXACT_MASS>
618.361527179

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.29496989237944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R)-11-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxyoxan-2-yl]oxy}icosanoic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
5.651782531666664

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.966772389684044

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4757530045334186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6638852859877353

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
154.21750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R)-11-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxyoxan-2-yl]oxy}icosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
    5.5388   -1.7251    6.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8757    5.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.2267    4.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.4242    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.0698    4.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.8598    4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.7460    2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    2.2779    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.3923    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2835   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1626    2.0132   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.3996   -2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.4717   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.8962   -2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.1351   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.5066   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    2.7005   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    2.8795   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    4.1571   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806    4.2391   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    3.3338   -3.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    5.3343   -3.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3186    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.9494    0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9946   -1.3754    1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -2.4586    0.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2174   -2.0626    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.2685   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.8000   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    0.0358   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.1255   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.5059   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7287   -4.5867    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -3.1098   -1.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6669   -2.4684   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.0026   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -4.0248   -3.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.4619   -4.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -3.2901   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -4.4099   -6.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.8983   -6.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.0878   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8713   -2.8078    0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -1.2631    6.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -1.6786    5.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -2.7488    6.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -0.9907    6.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.1711    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -1.0590    3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.3057    4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.6610    5.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.7517    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    1.2574    3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3714    5.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.5508    4.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.9447    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.6882    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.4084    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.3310    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.7386    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.0296    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    3.1343   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7646   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.5768   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    2.9268   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.2916   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.0232   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -0.5474   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    0.2561   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    0.0713   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    1.7378   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.1405   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.8070   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    1.4714    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    0.6208   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    2.6308    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    3.6523   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    2.0552   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    2.9085   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251    5.0439   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354    4.0424   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984    6.2280   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -0.8686   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.9504    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -1.5730    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -3.0090    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -0.4966   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    1.0091   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    0.1559   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -3.9758   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.7825    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -3.9784   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -2.4392   -4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.4278   -4.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -3.4082   -6.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.9133   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -2.0845    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 34 42  1  0
 42 43  1  0
 42 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 22 82  1  0
 24 83  1  6
 26 84  1  1
 27 85  1  0
 27 86  1  0
 30 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  6
 33 91  1  0
 34 92  1  6
 38 93  1  0
 38 94  1  0
 41 95  1  0
 42 96  1  6
 43 97  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       5.539  -1.725   6.002  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.279  -0.876   5.830  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.582  -1.227   4.556  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.317  -0.424   4.371  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.592   1.070   4.342  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.360   1.860   4.150  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619   1.746   2.846  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.446   2.278   1.713  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.863   2.392   0.399  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.420   1.284  -0.480  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.163   2.013  -1.655  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.727   1.400  -2.809  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.864   0.472  -2.859  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.202   0.896  -2.332  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.275   1.135  -0.907  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.482   1.507  -0.188  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.276   2.700  -0.370  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.920   2.880  -1.687  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.775   4.157  -1.728  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.381   4.239  -3.073  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.152   3.334  -3.906  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.207   5.334  -3.400  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.263   0.319   0.148  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.240  -0.949   0.013  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.995  -1.375   1.132  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.790  -2.459   0.869  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.217  -2.063   0.493  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.295  -1.268  -0.657  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.480  -0.800  -1.184  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.517   0.036  -2.410  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.530  -1.125  -0.562  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.264  -3.506  -0.037  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.729  -4.587   0.707  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.210  -3.110  -1.012  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.667  -2.468  -2.177  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.265  -3.003  -3.396  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.479  -4.025  -3.364  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.646  -2.462  -4.713  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.060  -3.290  -5.795  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.555  -4.410  -6.123  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.066  -2.898  -6.519  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.668  -2.088  -0.248  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.871  -2.808   0.992  0.00  0.00           O+0
HETATM   44  H   UNK     0       6.165  -1.263   6.799  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.110  -1.679   5.057  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.226  -2.749   6.271  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.591  -0.991   6.691  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.652   0.171   5.726  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.233  -1.059   3.675  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.263  -2.306   4.562  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.697  -0.661   5.290  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.773  -0.752   3.481  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.295   1.257   3.499  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.064   1.371   5.310  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.641   1.551   4.980  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.563   2.945   4.381  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.306   0.688   2.725  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.297   2.408   2.972  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.736   3.331   2.050  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.423   1.739   1.767  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.105   3.030   0.538  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.443   3.134  -0.267  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.384   0.765  -0.866  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.811   2.577  -2.067  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.721   2.927  -1.327  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.087   2.292  -3.481  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.094   1.023  -3.553  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.640  -0.547  -2.467  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.000   0.256  -4.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.927   0.071  -2.645  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.500   1.738  -3.001  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.928   0.141  -0.410  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.419   1.807  -0.588  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.210   1.471   0.940  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.236   0.621  -0.197  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.146   2.631   0.379  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.781   3.652  -0.006  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.645   2.055  -1.899  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.201   2.909  -2.519  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.225   5.044  -1.420  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.635   4.042  -1.015  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.698   6.228  -3.456  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.014  -0.869  -0.817  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.941  -2.950   1.882  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.731  -1.573   1.349  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.758  -3.009   0.289  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.066  -0.497  -3.238  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.979   1.009  -2.189  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.472   0.156  -2.769  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.114  -3.976  -0.610  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.362  -4.782   1.434  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.439  -3.978  -1.216  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.764  -2.439  -4.777  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.255  -1.428  -4.809  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.928  -3.408  -6.521  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.624  -1.913  -0.709  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.924  -2.084   1.670  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   23   63                                             
CONECT   11   10   12   64   65                                             
CONECT   12   11   13   66   67                                             
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   70   71                                             
CONECT   15   14   16   72   73                                             
CONECT   16   15   17   74   75                                             
CONECT   17   16   18   76   77                                             
CONECT   18   17   19   78   79                                             
CONECT   19   18   20   80   81                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   82                                                       
CONECT   23   10   24                                                       
CONECT   24   23   25   42   83                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   32   84                                             
CONECT   27   26   28   85   86                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   87   88   89                                             
CONECT   31   29                                                            
CONECT   32   26   33   34   90                                             
CONECT   33   32   91                                                       
CONECT   34   32   35   42   92                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   93   94                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   95                                                       
CONECT   42   34   43   24   96                                             
CONECT   43   42   97                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   22                                                            
CONECT   83   24                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  194    0
END

RDKit          3D

97 97  0  0  0  0  0  0  0  0999 V2000
    5.5388   -1.7251    6.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8757    5.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.2267    4.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.4242    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.0698    4.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.8598    4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.7460    2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    2.2779    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.3923    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2835   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1626    2.0132   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.3996   -2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.4717   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    0.8962   -2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.1351   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.5066   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    2.7005   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    2.8795   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    4.1571   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806    4.2391   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    3.3338   -3.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    5.3343   -3.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.3186    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.9494    0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9946   -1.3754    1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -2.4586    0.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2174   -2.0626    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.2685   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.8000   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    0.0358   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.1255   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -3.5059   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7287   -4.5867    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -3.1098   -1.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6669   -2.4684   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -3.0026   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -4.0248   -3.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.4619   -4.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -3.2901   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -4.4099   -6.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.8983   -6.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.0878   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8713   -2.8078    0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -1.2631    6.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -1.6786    5.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -2.7488    6.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -0.9907    6.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.1711    5.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -1.0590    3.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.3057    4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.6610    5.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.7517    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    1.2574    3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3714    5.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.5508    4.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.9447    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.6882    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.4084    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.3310    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.7386    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.0296    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    3.1343   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7646   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.5768   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    2.9268   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.2916   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.0232   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -0.5474   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    0.2561   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    0.0713   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    1.7378   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.1405   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.8070   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    1.4714    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    0.6208   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    2.6308    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    3.6523   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    2.0552   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    2.9085   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251    5.0439   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354    4.0424   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984    6.2280   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -0.8686   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.9504    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -1.5730    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -3.0090    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -0.4966   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    1.0091   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    0.1559   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -3.9758   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.7825    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -3.9784   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -2.4392   -4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.4278   -4.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -3.4082   -6.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.9133   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -2.0845    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
11-({6-[(acetyloxy)methyl]-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)icosanoate	Generator

Chemical Formula

C₃₁H₅₄O₁₂

Average Mass

618.7610 Da

Monoisotopic Mass

618.36153 Da

IUPAC Name

(11R)-11-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxyoxan-2-yl]oxy}icosanoic acid

Traditional Name

(11R)-11-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxyoxan-2-yl]oxy}icosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(CCCCCCCCCC(O)=O)OC1OC(COC(C)=O)C(O)C(OC(=O)CC(O)=O)C1O

InChI Identifier

InChI=1S/C31H54O12/c1-3-4-5-6-8-11-14-17-23(18-15-12-9-7-10-13-16-19-25(33)34)41-31-29(39)30(43-27(37)20-26(35)36)28(38)24(42-31)21-40-22(2)32/h23-24,28-31,38-39H,3-21H2,1-2H3,(H,33,34)(H,35,36)

InChI Key

JCZVXFVSMFTVAF-UHFFFAOYSA-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
HAM-240	-	KNApSAcK
Unknown-fungus hAM-240	NPAtlas	12670044

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	4.2	ALOGPS
logP	5.65	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	154.22 m³·mol⁻¹	ChemAxon
Polarizability	67.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005134

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85149518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chu M, Mierzwa R, Xu L, He L, Langsdorf E, Beyazova M, Terracciano J, Patel M, Chan TM, Gullo V: Isolation and characterization of two new antifungal antibiotics from a basidiomycete. J Antibiot (Tokyo). 2003 Jan;56(1):9-15. doi: 10.7164/antibiotics.56.9. [PubMed:12670044 ]

Showing NP-Card for Sch 484130 (NP0004566)

MOL for NP0004566 (Sch 484130)

3D MOL for NP0004566 (Sch 484130)

3D SDF for NP0004566 (Sch 484130)

3D-SDF for NP0004566 (Sch 484130)

PDB for NP0004566 (Sch 484130)

3D PDB for NP0004566 (Sch 484130)

SMILES for NP0004566 (Sch 484130)

INCHI for NP0004566 (Sch 484130)

Structure for NP0004566 (Sch 484130)

3D Structure for NP0004566 (Sch 484130)