NP-MRD: Showing NP-Card for Dokdolipid C (NP0019597)

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Record Information

Version

2.0

Created at

2021-01-06 05:05:04 UTC

Updated at

2021-07-15 17:31:24 UTC

NP-MRD ID

NP0019597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dokdolipid C

Provided By

NPAtlas

Description

Dokdolipid C is found in Actinoalloteichus hymeniacidonis. Based on a literature review very few articles have been published on Dokdolipid c.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

 98 99  0  0  0  0            999 V2000
   -3.8027    3.8025   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    3.0960   -0.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9404    2.0578    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.0115    0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0863    0.0697    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.0906    0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5852   -1.7044    0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9231   -1.6137   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.2869   -0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2109   -0.0711   -1.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8505    1.1985   -1.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7198    1.7222    0.2994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5717    2.0525    0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2406   -0.6151   -1.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7860   -0.7539    0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3016   -0.9377    0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0177    0.2423   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699   -0.9194    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -2.4192   -1.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7663   -3.0905    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6477   -5.1853    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -3.2226    0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5066   -2.7524   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6618   -2.4472    2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689    1.6209    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8620    2.2391    0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8809    1.3979   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3001    1.1202    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.8946    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4646    0.5725    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    2.7810    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1175    1.7704   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    2.8621   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.0368    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    1.2776    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    0.3707   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.4432   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -1.5460   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -0.7437   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.6858   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542    0.1156   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.6044    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6778   -1.8625   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046    1.1859   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    0.1318   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879    0.4247    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3161   -2.1005   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4514   -4.0814    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -3.6488   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -5.3747    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -5.5462    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -5.7921   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -3.9737    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -2.1999   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -1.5535    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -2.2581    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107483D          

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 17 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 23 77  1  6  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  6  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  1  0  0  0
 34 90  1  0  0  0  0
 35 91  1  1  0  0  0
 36 92  1  0  0  0  0
 37 93  1  1  0  0  0
 38 94  1  0  0  0  0
 39 95  1  1  0  0  0
 40 96  1  0  0  0  0
 41 97  1  6  0  0  0
 42 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019597

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
RYTIKEDVGHOTEX-AKPHOZAOSA-N

> <FORMULA>
C30H56O12

> <MOLECULAR_WEIGHT>
608.766

> <EXACT_MASS>
608.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25242635046675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,17R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.0023854256666667

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.110788669562249

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.057814889110159

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252299812094955

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
151.28680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,17R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-hydroxyoctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
   -3.8027    3.8025   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    3.0960   -0.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9404    2.0578    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.0115    0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0863    0.0697    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.0906    0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5852   -1.7044    0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9231   -1.6137   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.2869   -0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2109   -0.0711   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.1985   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.7222    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    2.0525    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.9472    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.4531    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    2.5038    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    2.0526   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    0.8578   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5282   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.6151   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018   -0.7127   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -0.7539    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -0.9377    0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0177    0.2423   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699   -0.9194    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -2.4192   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -3.6822   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -4.6047   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -3.8346    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -3.0905    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -3.7040   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6477   -5.1853    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -3.2226    0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5066   -2.7524   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -2.0615    1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6618   -2.4472    2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689    1.6209    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6512    0.7421    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620    2.2391    0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8809    1.3979   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727    2.6509   -0.9770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5711    3.7798   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    4.8942   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    3.5908   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    3.3984   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980    3.8123    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    0.5605   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.8854   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.3855    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.1714    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.3171   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.0254   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.9881   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    1.1612   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.7065    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    1.1202    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.8946    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    2.4964    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.1687    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.4811    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    1.7991    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.5725    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    2.7810    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    3.4289    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.7704   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    2.8621   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.0368    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    1.2776    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    0.3707   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.4432   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -1.5460   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -0.7437   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.6858   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542    0.1156   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.6044    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    0.1806    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6778   -1.8625   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046    1.1859   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    0.1318   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879    0.4247    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -0.2547    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -2.1005   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -2.6345   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -4.0814    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -3.6488   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -5.3747    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -5.5462    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -5.7921   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -3.9737    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -2.1999   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -1.5535    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -2.2581    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    2.4685    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.6258    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995    3.1715    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    1.9478   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8961   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4176    3.5650   -2.0162 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  6
  7 49  1  1
  9 50  1  1
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  6
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 29 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  1
 34 90  1  0
 35 91  1  1
 36 92  1  0
 37 93  1  1
 38 94  1  0
 39 95  1  1
 40 96  1  0
 41 97  1  6
 42 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.803   3.803  -1.433  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.652   3.096  -0.401  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.940   2.058   0.186  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.817   1.012   0.570  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.086   0.070   1.234  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.925  -1.091   0.464  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.585  -1.704   0.510  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.923  -1.614  -0.696  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.602  -1.287  -0.639  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.211  -0.071  -1.443  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.851   1.198  -1.062  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.720   1.722   0.299  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.572   2.053   0.899  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.548   0.947   1.089  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.824   1.453   1.770  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.534   2.504   1.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.987   2.053  -0.355  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.976   0.858  -0.221  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.363   0.528  -1.623  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.241  -0.615  -1.877  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.602  -0.713  -1.367  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.786  -0.754   0.097  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.302  -0.938   0.417  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.018   0.242  -0.183  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.470  -0.919   1.785  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.243  -2.419  -1.175  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.107  -3.682  -0.455  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.649  -4.605  -0.852  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.863  -3.835   0.715  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.766  -3.091   0.799  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.626  -3.704  -0.077  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.648  -5.185   0.291  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.051  -3.223   0.077  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.507  -2.752  -1.134  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.987  -2.062   1.058  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.662  -2.447   2.332  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.969   1.621   1.291  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.651   0.742   2.083  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.862   2.239   0.197  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.881   1.398  -0.177  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.973   2.651  -0.977  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.571   3.780  -1.562  0.00  0.00           O+0
HETATM   43  H   UNK     0      -3.764   4.894  -1.226  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.279   3.591  -2.421  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.777   3.398  -1.441  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.898   3.812   0.431  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.194   0.561  -0.398  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.347  -0.885  -0.541  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.923  -1.385   1.364  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.314  -1.171   0.435  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.688  -0.317  -2.485  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.852  -0.025  -1.726  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.416   1.988  -1.761  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.930   1.161  -1.366  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.322   2.707   0.311  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.300   1.120   1.063  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.056   2.895   0.299  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.349   2.496   1.929  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.155   0.169   1.785  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.892   0.481   0.167  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.496   1.799   2.779  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.465   0.573   1.934  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.457   2.781   1.589  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.941   3.429   0.847  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.118   1.770  -0.958  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.549   2.862  -0.853  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.454   0.037   0.290  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.792   1.278   0.382  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.394   0.371  -2.208  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.810   1.443  -2.127  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.644  -1.546  -1.532  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.228  -0.744  -3.034  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.044  -1.686  -1.780  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.254   0.116  -1.802  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.292  -1.604   0.568  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.563   0.181   0.629  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.678  -1.863  -0.024  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.405   1.186  -0.085  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.223   0.132  -1.264  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.988   0.425   0.333  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.149  -0.255   2.020  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.316  -2.100  -1.279  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.057  -2.635  -2.246  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.451  -4.081   1.598  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.315  -3.649  -1.136  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.496  -5.375   1.010  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.700  -5.546   0.695  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.906  -5.792  -0.607  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.731  -3.974   0.504  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.342  -2.200  -1.028  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.946  -1.554   1.010  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.436  -2.258   2.924  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.617   2.469   1.960  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.602   0.626   1.861  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.300   3.172   0.604  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.610   1.948  -0.565  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.905   1.896  -1.758  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.418   3.565  -2.016  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   41   46                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   37   47                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   35   48                                             
CONECT    7    6    8   30   49                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   26   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   63   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   67   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   19   21   71   72                                             
CONECT   21   20   22   73   74                                             
CONECT   22   21   23   75   76                                             
CONECT   23   22   24   25   77                                             
CONECT   24   23   78   79   80                                             
CONECT   25   23   81                                                       
CONECT   26    9   27   82   83                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   84                                                       
CONECT   30    7   31                                                       
CONECT   31   30   32   33   85                                             
CONECT   32   31   86   87   88                                             
CONECT   33   31   34   35   89                                             
CONECT   34   33   90                                                       
CONECT   35   33   36    6   91                                             
CONECT   36   35   92                                                       
CONECT   37    4   38   39   93                                             
CONECT   38   37   94                                                       
CONECT   39   37   40   41   95                                             
CONECT   40   39   96                                                       
CONECT   41   39   42    2   97                                             
CONECT   42   41   98                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  198    0
END

RDKit          3D

98 99  0  0  0  0  0  0  0  0999 V2000
   -3.8027    3.8025   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    3.0960   -0.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9404    2.0578    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.0115    0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0863    0.0697    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.0906    0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5852   -1.7044    0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9231   -1.6137   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.2869   -0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2109   -0.0711   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.1985   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.7222    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    2.0525    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.9472    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.4531    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    2.5038    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    2.0526   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    0.8578   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5282   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.6151   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018   -0.7127   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -0.7539    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -0.9377    0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0177    0.2423   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699   -0.9194    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -2.4192   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -3.6822   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -4.6047   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -3.8346    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -3.0905    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -3.7040   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6477   -5.1853    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -3.2226    0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5066   -2.7524   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -2.0615    1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6618   -2.4472    2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689    1.6209    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6512    0.7421    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620    2.2391    0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8809    1.3979   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727    2.6509   -0.9770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5711    3.7798   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    4.8942   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    3.5908   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    3.3984   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980    3.8123    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    0.5605   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.8854   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.3855    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.1714    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.3171   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.0254   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.9881   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    1.1612   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.7065    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    1.1202    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    2.8946    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    2.4964    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.1687    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.4811    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    1.7991    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.5725    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    2.7810    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    3.4289    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.7704   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    2.8621   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.0368    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    1.2776    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    0.3707   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.4432   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -1.5460   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -0.7437   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.6858   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542    0.1156   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.6044    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    0.1806    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6778   -1.8625   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046    1.1859   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    0.1318   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879    0.4247    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -0.2547    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -2.1005   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -2.6345   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -4.0814    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -3.6488   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -5.3747    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -5.5462    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -5.7921   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -3.9737    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -2.1999   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -1.5535    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -2.2581    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    2.4685    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.6258    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995    3.1715    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    1.9478   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8961   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4176    3.5650   -2.0162 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
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  6
  7 49  1  1
  9 50  1  1
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 10 52  1  0
 11 53  1  0
 11 54  1  0
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 12 56  1  0
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 23 77  1  6
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 41 97  1  6
 42 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₆O₁₂

Average Mass

608.7660 Da

Monoisotopic Mass

608.37718 Da

IUPAC Name

(3R,17R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-hydroxyoctadecanoic acid

Traditional Name

(3R,17R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-hydroxyoctadecanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)CCCCCCCCCCCCC[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1

InChI Key

RYTIKEDVGHOTEX-AKPHOZAOSA-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
Actinoalloteichus hymeniacidonis	NPAtlas	31010028

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	151.29 m³·mol⁻¹	ChemAxon
Polarizability	66.25 Å³	ChemAxon
Number of Rings	2	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

NPA026494

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72092686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dokdolipid C (NP0019597)

MOL for NP0019597 (Dokdolipid C)

3D MOL for NP0019597 (Dokdolipid C)

3D SDF for NP0019597 (Dokdolipid C)

3D-SDF for NP0019597 (Dokdolipid C)

PDB for NP0019597 (Dokdolipid C)

3D PDB for NP0019597 (Dokdolipid C)

SMILES for NP0019597 (Dokdolipid C)

INCHI for NP0019597 (Dokdolipid C)

Structure for NP0019597 (Dokdolipid C)

3D Structure for NP0019597 (Dokdolipid C)