NP-MRD: Showing NP-Card for 3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid (NP0033740)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:25 UTC

Updated at

2021-06-30 00:03:42 UTC

NP-MRD ID

NP0033740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid

Provided By

JEOL Database JEOL Logo

Description

3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid is found in Saussurea muliensis. 3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid was first documented in 2008 (Liu, C. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 98103  0  0  0  0            999 V2000
   -1.7284    3.3159    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.5038   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    3.5478   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    1.6888   -1.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6138    2.5967   -1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.1972   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.1529   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    3.2611   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    3.1215   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551    4.1137   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266    5.4937   -2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713    6.4023   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    5.9355   -3.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8439    6.8571   -3.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2064    4.5720   -3.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2600    3.6642   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.6618   -2.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1803   -0.2947   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1499    0.4097   -1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.0166   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.4921   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1098    2.1381    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9974    1.0958    0.9102 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3747   -0.1300    0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4460    0.3645   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.6706   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4539   -1.8786   -1.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5257   -2.7818   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -2.5827    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -3.6237    0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6582   -4.7288    1.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6509   -5.8251    1.7417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9562   -6.7959    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -6.6695    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -7.1553    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -6.9205   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -5.1609    2.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5203   -4.0929    1.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5699   -2.9971    1.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693   -2.2348   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0255    2.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2637   -0.8910    1.6979 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9822   -1.3512    0.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9670   -1.8190    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.6538    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    4.0177    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    3.9136    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.0372   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.3417   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    3.1225   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.1551   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    4.1243   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    2.2200   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    5.8820   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886    7.4709   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6150    6.3894   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1271    4.1966   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695    2.5986   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.1666   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0746   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -0.9149   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.9787   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.2847   -3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.3245   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    1.9275   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.9227    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    2.8973    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.6589   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    1.5937    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.7836    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.1468   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.4337   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.8209   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.0910    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -2.4864   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.5591   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -3.6663   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -4.1234   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -5.1742    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -4.2933    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -7.2786    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -7.5921    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -6.2779    3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -7.4918   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -5.9139    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -4.7074    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -3.6297    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -4.5944    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -1.7403    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -1.4717   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -2.9207   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.5803    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.5617    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.2319    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.2811    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.4855    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -2.3664    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.9954    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 26 27  1  0  0  0  0
 24 43  1  0  0  0  0
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  4 51  1  1  0  0  0
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M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -1.7284    3.3159    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.5038   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    3.5478   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    1.6888   -1.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6138    2.5967   -1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.1972   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.1529   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    3.2611   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    3.1215   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551    4.1137   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266    5.4937   -2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9508    5.9355   -3.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8439    6.8571   -3.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119403D          

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 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 28 77  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 36 84  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 14 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O5/c1-34(2)29-16-19-39(7)30(37(29,5)18-17-31(34)44-32(41)15-10-25-8-11-26(40)12-9-25)14-13-27-28-24-36(4,33(42)43)21-20-35(28,3)22-23-38(27,39)6/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,35+,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
OVNKJWKURSRTLO-VNTMRHFTSA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.856

> <EXACT_MASS>
602.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.00818529534834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
9.325158829666668

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398621521114727

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61540897154523

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547318749588785

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
175.17310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -1.7284    3.3159    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.5038   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    3.5478   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    1.6888   -1.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6138    2.5967   -1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.1972   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.1529   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    3.2611   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    3.1215   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551    4.1137   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266    5.4937   -2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713    6.4023   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    5.9355   -3.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8439    6.8571   -3.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2064    4.5720   -3.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2600    3.6642   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.6618   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.2947   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.4097   -1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.0166   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.4921   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1098    2.1381    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    1.0958    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.1300    0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4460    0.3645   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.6706   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4539   -1.8786   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.7818   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -2.5827    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -3.6237    0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6582   -4.7288    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -5.8251    1.7417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9562   -6.7959    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -6.6695    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -7.1553    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -6.9205   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -5.1609    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -4.0929    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -2.9971    1.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693   -2.2348   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0255    2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -0.8910    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.3512    0.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9670   -1.8190    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.6538    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    4.0177    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    3.9136    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.0372   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.3417   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    3.1225   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.1551   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    4.1243   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    2.2200   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    5.8820   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886    7.4709   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6150    6.3894   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1271    4.1966   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695    2.5986   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.1666   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0746   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -0.9149   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.9787   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.2847   -3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.3245   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    1.9275   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.9227    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    2.8973    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.6589   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    1.5937    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.7836    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.1468   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.4337   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.8209   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.0910    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -2.4864   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.5591   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -3.6663   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -4.1234   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -5.1742    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -4.2933    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -7.2786    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -7.5921    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -6.2779    3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -7.4918   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -5.9139    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -4.7074    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -3.6297    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -4.5944    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -1.7403    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -1.4717   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -2.9207   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.5803    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.5617    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.2319    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.2811    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1167   -2.3664    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.9954    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0
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  2  3  1  6
 17  4  1  0
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  1 45  1  0
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 25 71  1  0
 25 72  1  0
 25 73  1  0
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 31 79  1  0
 31 80  1  0
 40 89  1  0
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 44 96  1  0
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 44 98  1  0
 33 81  1  0
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 33 83  1  0
 36 84  1  0
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 11 54  1  0
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 15 57  1  0
 16 58  1  0
 14 56  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.728   3.316   0.593  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333   2.504  -0.673  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.942   3.548  -1.739  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.595   1.689  -1.101  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.614   2.597  -1.574  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.899   2.197  -1.412  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.285   1.153  -0.915  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.771   3.261  -1.949  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.105   3.122  -1.899  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.055   4.114  -2.418  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.827   5.494  -2.328  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.771   6.402  -2.812  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.951   5.936  -3.377  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.844   6.857  -3.836  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.206   4.572  -3.463  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.260   3.664  -2.978  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.307   0.662  -2.196  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.180  -0.295  -1.813  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.150   0.410  -1.409  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.766   1.017  -2.696  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.183   1.492  -0.316  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.110   2.138   0.224  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.997   1.096   0.910  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.375  -0.130   0.031  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.446   0.365  -0.991  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.100  -0.671  -0.723  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.454  -1.879  -1.624  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.526  -2.782  -1.087  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.238  -2.583   0.041  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.293  -3.624   0.433  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.658  -4.729   1.310  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.651  -5.825   1.742  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.956  -6.796   2.712  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.136  -6.670   0.565  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.248  -7.155   0.428  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.186  -6.920  -0.355  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.841  -5.161   2.458  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.520  -4.093   1.602  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.570  -2.997   1.054  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.369  -2.235  -0.034  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.170  -2.026   2.187  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.264  -0.891   1.698  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.982  -1.351   0.937  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.967  -1.819   2.028  0.00  0.00           C+0
HETATM   45  H   UNK     0      -1.931   2.654   1.442  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.943   4.018   0.891  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.631   3.914   0.421  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.006   4.037  -1.494  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.695   4.342  -1.810  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.855   3.123  -2.739  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.965   1.155  -0.214  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.284   4.124  -2.384  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.543   2.220  -1.473  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.920   5.882  -1.870  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.589   7.471  -2.741  0.00  0.00           H+0
HETATM   56  H   UNK     0     -11.615   6.389  -4.196  0.00  0.00           H+0
HETATM   57  H   UNK     0     -11.127   4.197  -3.898  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.470   2.599  -3.048  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.101   1.167  -3.146  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.213   0.075  -2.393  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.536  -0.915  -0.980  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.007  -0.979  -2.654  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.010   1.285  -3.437  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.429   0.325  -3.217  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.337   1.928  -2.510  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.592   0.923   0.536  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.876   2.897   0.977  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.668   2.659  -0.558  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.904   1.594   1.276  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.454   0.784   1.805  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.070   1.147  -1.647  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.825  -0.434  -1.634  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.308   0.821  -0.497  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.462  -1.091   0.066  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.555  -2.486  -1.780  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.786  -1.559  -2.614  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.720  -3.666  -1.692  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.619  -4.123  -0.492  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.810  -5.174   0.773  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.230  -4.293   2.216  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.092  -7.279   2.241  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.639  -7.592   3.032  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.601  -6.278   3.610  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.638  -7.492  -1.011  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.590  -5.914   2.736  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.505  -4.707   3.399  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.325  -3.630   2.188  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.019  -4.594   0.763  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.246  -1.740   0.399  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.775  -1.472  -0.542  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.727  -2.921  -0.811  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.071  -1.580   2.630  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.675  -2.562   3.003  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.884  -0.232   1.089  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.977  -0.281   2.565  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.431  -2.486   2.759  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.117  -2.366   1.608  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.571  -0.995   2.624  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    4    1   21                                             
CONECT    3    2   48   49   50                                             
CONECT    4   17    2    5   51                                             
CONECT    5    6    4                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   56                                                       
CONECT   15   13   16   57                                                  
CONECT   16   15   10   58                                                  
CONECT   17    4   18   59   60                                             
CONECT   18   19   17   61   62                                             
CONECT   19   18   21   26   20                                             
CONECT   20   19   63   64   65                                             
CONECT   21   19   66   22    2                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   43   23   26   25                                             
CONECT   25   24   71   72   73                                             
CONECT   26   27   19   74   24                                             
CONECT   27   26   28   75   76                                             
CONECT   28   29   27   77                                                  
CONECT   29   28   43   30                                                  
CONECT   30   31   78   29   39                                             
CONECT   31   30   32   79   80                                             
CONECT   32   37   31   33   34                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   84                                                       
CONECT   37   38   32   85   86                                             
CONECT   38   39   37   87   88                                             
CONECT   39   38   40   41   30                                             
CONECT   40   39   89   90   91                                             
CONECT   41   42   39   92   93                                             
CONECT   42   43   41   94   95                                             
CONECT   43   24   29   44   42                                             
CONECT   44   43   96   97   98                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  206    0
END

RDKit          3D

98103  0  0  0  0  0  0  0  0999 V2000
   -1.7284    3.3159    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.5038   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    3.5478   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    1.6888   -1.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6138    2.5967   -1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.1972   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.1529   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    3.2611   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    3.1215   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551    4.1137   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266    5.4937   -2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713    6.4023   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    5.9355   -3.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8439    6.8571   -3.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2064    4.5720   -3.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2600    3.6642   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.6618   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.2947   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.4097   -1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.0166   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.4921   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1098    2.1381    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    1.0958    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -0.1300    0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4460    0.3645   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.6706   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4539   -1.8786   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.7818   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -2.5827    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -3.6237    0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6582   -4.7288    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -5.8251    1.7417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9562   -6.7959    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -6.6695    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -7.1553    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -6.9205   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -5.1609    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -4.0929    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -2.9971    1.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693   -2.2348   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0255    2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -0.8910    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.3512    0.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9670   -1.8190    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.6538    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    4.0177    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    3.9136    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.0372   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.3417   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    3.1225   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.1551   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    4.1243   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    2.2200   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205    5.8820   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886    7.4709   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6150    6.3894   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1271    4.1966   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695    2.5986   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.1666   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0746   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -0.9149   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.9787   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.2847   -3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.3245   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    1.9275   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.9227    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    2.8973    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    2.6589   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    1.5937    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.7836    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.1468   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.4337   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.8209   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.0910    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -2.4864   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.5591   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -3.6663   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -4.1234   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -5.1742    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -4.2933    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -7.2786    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -7.5921    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -6.2779    3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -7.4918   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -5.9139    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -4.7074    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -3.6297    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -4.5944    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -1.7403    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -1.4717   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -2.9207   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.5803    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.5617    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.2319    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.2811    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.4855    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -2.3664    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.9954    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  6
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  5  6  1  0
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  6  8  1  0
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 33 83  1  0
 36 84  1  0
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 12 55  1  0
 15 57  1  0
 16 58  1  0
 14 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₄O₅

Average Mass

602.8560 Da

Monoisotopic Mass

602.39712 Da

IUPAC Name

(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H54O5/c1-34(2)29-16-19-39(7)30(37(29,5)18-17-31(34)44-32(41)15-10-25-8-11-26(40)12-9-25)14-13-27-28-24-36(4,33(42)43)21-20-35(28,3)22-23-38(27,39)6/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,35+,36-,37-,38+,39+/m0/s1

InChI Key

OVNKJWKURSRTLO-VNTMRHFTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saussurea muliensis	JEOL database	Liu, C. -M., et al, J. Nat. Prod. 71, 789 (2008)

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	8.19	ALOGPS
logP	9.33	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.17 m³·mol⁻¹	ChemAxon
Polarizability	72.01 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Liu, C. -M., et al. (2008). Liu, C. -M., et al, J. Nat. Prod. 71, 789 (2008) . J. Nat. Prod..

Showing NP-Card for 3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid (NP0033740)

MOL for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

3D MOL for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

3D SDF for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

3D-SDF for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

PDB for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

3D PDB for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

SMILES for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

INCHI for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

Structure for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)

3D Structure for NP0033740 (3alpha-(E)-coumaroyloxyolean-12-en-30-oic acid)