NP-MRD: Showing NP-Card for vernodalidimer B (NP0039957)

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Record Information

Version

2.0

Created at

2021-06-20 22:14:38 UTC

Updated at

2021-06-30 00:13:35 UTC

NP-MRD ID

NP0039957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vernodalidimer B

Provided By

JEOL Database JEOL Logo

Description

Vernodalidimer B belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. vernodalidimer B is found in Vernonia anthelmintica. vernodalidimer B was first documented in 2010 (Liu, Y., et al.). Based on a literature review very few articles have been published on Vernodalidimer B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100143D          

 98104  0  0  0  0            999 V2000
   -1.9400   -4.5925    5.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -5.2054    5.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -4.8651    4.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1349   -6.1317    4.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5434   -7.1956    5.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -7.0258    6.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -7.9529    6.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -5.6751    6.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -5.5707    8.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -4.4907    6.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9782   -3.9709    5.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7376   -3.4509    6.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -2.8254    4.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1325   -2.3038    3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.1402    4.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -3.0146    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -2.4552    1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -4.3532    2.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -5.1181    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -3.2164    3.3104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5963   -2.0433    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -2.2511    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.3543    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.9268    0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6587   -0.4150    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5964    0.8793   -0.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5185    1.8423   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2213    3.1023   -1.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9637    2.7926   -2.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0942    2.2669   -3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    2.4625   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.9384   -5.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    3.4621   -4.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.6873   -5.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    4.0369   -3.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6887    4.6217   -2.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9749    5.8033   -3.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    6.2087   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    5.6532   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    7.4311   -4.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    8.0919   -5.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    7.8545   -4.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4378    8.2525   -3.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0360   -1.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0059    3.9046   -0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4054    4.4812    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    5.7629    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.9173   -0.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8098    1.8424    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0374    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1605    0.2731   -1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.0616   -0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6129    0.1151    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -3.6954    3.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8358   -4.9546    5.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -3.7330    4.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -6.0667    6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0025   -5.9312    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -4.6138    8.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -6.4381    8.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -3.6791    6.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -4.7943    5.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -4.2053    7.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.9805    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -0.5391    5.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7613    3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -4.8706    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -4.9509    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -6.1760    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -4.0025    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.1780   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.2049    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.3685   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.5743   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.2164    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    3.7310   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    2.0489   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    3.1496   -6.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    4.4128   -5.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    4.7930   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    3.8906   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    8.9841   -5.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    7.7821   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    7.0434   -5.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    8.7064   -5.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    7.4419   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    5.4813   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    5.8580   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.7463    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    6.0065    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    6.6043    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    3.4398    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    2.5033   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.4826   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.6624   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1613   -3.9747    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 51 52  1  0  0  0  0
  3  2  1  1  0  0  0
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M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -1.9400   -4.5925    5.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -5.2054    5.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5434   -7.1956    5.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8411   -5.6751    6.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6137   -4.4907    6.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9782   -3.9709    5.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100143D          

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 18 19  1  0  0  0  0
 35 33  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 36 82  1  1  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 27 76  1  1  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 52 95  1  0  0  0  0
 52 96  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
 20 71  1  6  0  0  0
 54 97  1  0  0  0  0
 54 98  1  0  0  0  0
 13 65  1  1  0  0  0
 11 63  1  6  0  0  0
 12 64  1  0  0  0  0
  2 57  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 46 90  1  0  0  0  0
 35 81  1  1  0  0  0
 29 78  1  1  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C([H])[H])C(=O)O[C@]1([H])C([H])([H])[C@@]2(C([H])=C([H])[H])C([H])([H])O[C@]34OC([H])([H])[C@@](O3)(C(=O)O[C@]3([H])C([H])([H])[C@@]5(C([H])=C([H])[H])C([H])([H])OC(=O)C(=C([H])[H])[C@@]5([H])[C@]([H])(O[H])[C@@]3([H])C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]2([H])[C@]2([H])OC(=O)C(=C([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H44O15/c1-8-36-12-23(25(19(4)32(43)47-7)29(41)27(36)21(6)33(44)48-15-36)52-35(46)38-11-10-22-28-30-26(20(5)34(45)53-30)24(51-31(42)18(3)14-40)13-37(28,9-2)16-49-39(22,54-38)50-17-38/h8-9,22-30,40-41H,1-6,10-17H2,7H3/t22-,23+,24+,25-,26-,27-,28-,29+,30+,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
BECRUZTUIGOWQI-RNUNKXJYSA-N

> <FORMULA>
C39H44O15

> <MOLECULAR_WEIGHT>
752.766

> <EXACT_MASS>
752.268020717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.12802150378462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5S,6R,7R,8aS)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-octahydro-1H-2-benzopyran-7-yl (1R,4S,6R,7S,11S,12R,13S,16R)-4-ethenyl-6-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-8-methylidene-9-oxo-2,10,18,19-tetraoxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{7,11}]nonadecane-16-carboxylate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.967516641666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.0174533148685

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282477410038481

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8441160264119283

> <JCHEM_POLAR_SURFACE_AREA>
199.64999999999995

> <JCHEM_REFRACTIVITY>
183.53889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5S,6R,7R,8aS)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-hexahydro-2-benzopyran-7-yl (1R,4S,6R,7S,11S,12R,13S,16R)-4-ethenyl-6-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-8-methylidene-9-oxo-2,10,18,19-tetraoxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{7,11}]nonadecane-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -1.9400   -4.5925    5.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -5.2054    5.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -4.8651    4.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1349   -6.1317    4.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -7.1956    5.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -7.0258    6.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -7.9529    6.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -5.6751    6.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -5.5707    8.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -4.4907    6.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9782   -3.9709    5.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7376   -3.4509    6.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -2.8254    4.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1325   -2.3038    3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.1402    4.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -3.0146    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -2.4552    1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -4.3532    2.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -5.1181    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -3.2164    3.3104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5963   -2.0433    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -2.2511    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.3543    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.9268    0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6587   -0.4150    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    0.8793   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8423   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2213    3.1023   -1.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9637    2.7926   -2.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0942    2.2669   -3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    2.4625   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.9384   -5.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    3.4621   -4.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.6873   -5.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    4.0369   -3.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6887    4.6217   -2.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9749    5.8033   -3.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    6.2087   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    5.6532   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    7.4311   -4.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    8.0919   -5.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    7.8545   -4.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    8.2525   -3.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0360   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    3.9046   -0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4054    4.4812    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    5.7629    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.9173   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    1.8424    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0374    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1605    0.2731   -1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.0616   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.1151    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -3.6954    3.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -4.9546    5.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -3.7330    4.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -6.0667    6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -6.5486    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -5.9312    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -4.6138    8.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -6.4381    8.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -3.6791    6.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -4.7943    5.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -4.2053    7.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.9805    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -0.5391    5.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7613    3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -4.8706    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -4.9509    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -6.1760    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -4.0025    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.1780   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.2049    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.3685   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.5743   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.2164    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    3.7310   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    2.0489   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    3.1496   -6.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    4.4128   -5.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    4.7930   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    3.8906   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    8.9841   -5.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    7.7821   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    7.0434   -5.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    8.7064   -5.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    7.4419   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    5.4813   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    5.8580   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.7463    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    6.0065    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    6.6043    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    3.4398    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    2.5033   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.4826   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.6624   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.8312    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -3.9747    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 51 52  1  0
  3  2  1  1
 45 44  1  0
 10 62  1  1
 25 24  1  0
 13 14  1  0
 52 24  1  0
  2  1  2  3
  5  6  1  0
  6  7  2  0
 28 29  1  0
  8  9  2  3
 35 36  1  0
 16 18  1  0
 36 44  1  0
 14 15  2  3
 45 48  1  0
 21 22  1  0
  5  4  1  0
 22 23  2  0
 24 22  1  1
  6  8  1  0
 45 46  1  1
 35 29  1  0
  8 10  1  0
  3  4  1  0
  3 10  1  0
 45 28  1  0
 50 27  1  0
 29 30  1  0
 30 31  1  0
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 33 34  2  3
 27 26  1  0
 31 32  2  0
  3 54  1  0
 46 47  2  3
 10 11  1  0
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 24 53  1  0
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 20 54  1  0
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 13 11  1  0
 37 38  1  0
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 38 40  1  0
 50 51  1  0
 40 42  1  0
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 42 43  1  0
 26 25  1  0
 40 41  2  3
 11 12  1  0
 38 39  2  0
 16 14  1  0
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 27 28  1  0
 18 19  1  0
 35 33  1  0
 48 93  1  0
 48 94  1  0
 36 82  1  1
 44 88  1  0
 44 89  1  0
 27 76  1  1
 26 74  1  0
 26 75  1  0
 25 72  1  0
 25 73  1  0
 52 95  1  0
 52 96  1  0
  4 58  1  0
  4 59  1  0
 20 71  1  6
 54 97  1  0
 54 98  1  0
 13 65  1  1
 11 63  1  6
 12 64  1  0
  2 57  1  0
  1 55  1  0
  1 56  1  0
  9 60  1  0
  9 61  1  0
 15 66  1  0
 15 67  1  0
 46 90  1  0
 35 81  1  1
 29 78  1  1
 34 79  1  0
 34 80  1  0
 47 91  1  0
 47 92  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 41 83  1  0
 41 84  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.940  -4.593   5.296  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.764  -5.205   5.495  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.610  -4.865   4.884  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.135  -6.132   4.177  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.543  -7.196   5.063  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.000  -7.026   6.322  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.496  -7.953   6.950  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.841  -5.675   6.910  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.864  -5.571   8.252  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.614  -4.491   6.002  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.978  -3.971   5.466  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.738  -3.451   6.569  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.805  -2.825   4.443  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.133  -2.304   3.899  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.674  -1.140   4.304  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.854  -3.015   2.810  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.490  -2.455   1.930  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.687  -4.353   2.939  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.345  -5.118   1.927  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.836  -3.216   3.310  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.596  -2.043   2.504  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.361  -2.251   1.178  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.289  -3.354   0.650  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.255  -0.927   0.429  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.659  -0.415   0.060  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.596   0.879  -0.764  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.519   1.842  -0.219  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.221   3.102  -1.095  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.964   2.793  -2.587  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.094   2.267  -3.289  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.886   2.462  -4.628  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.502   1.938  -5.534  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.789   3.462  -4.749  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.133   3.687  -5.891  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.628   4.037  -3.386  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.689   4.622  -2.905  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.975   5.803  -3.679  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.269   6.209  -3.684  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.188   5.653  -3.097  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.466   7.431  -4.507  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.442   8.092  -5.075  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.896   7.854  -4.668  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.438   8.252  -3.416  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.484   5.036  -1.438  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.006   3.905  -0.486  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.405   4.481   0.887  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.538   5.763   1.257  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.171   2.917  -0.245  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.810   1.842   0.615  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.242   1.037   0.129  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.161   0.273  -1.013  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.302  -1.062  -0.747  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.613   0.115   1.161  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.496  -3.695   3.875  0.00  0.00           C+0
HETATM   55  H   UNK     0      -2.836  -4.955   5.795  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.068  -3.733   4.648  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.789  -6.067   6.167  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.364  -6.549   3.517  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.002  -5.931   3.542  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.735  -4.614   8.749  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.010  -6.438   8.892  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.172  -3.679   6.601  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.558  -4.794   5.036  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.062  -4.205   7.094  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.345  -1.980   4.980  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.205  -0.539   5.077  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.603  -0.761   3.885  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.944  -4.871   0.939  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.426  -4.951   1.962  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.151  -6.176   2.124  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.275  -4.003   2.690  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.224  -1.178  -0.487  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.217  -0.205   0.982  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.576   1.369  -0.782  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.371   0.574  -1.789  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.923   2.216   0.732  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.123   3.731  -1.052  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.161   2.049  -2.671  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.397   3.150  -6.800  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.670   4.413  -5.961  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.422   4.793  -3.283  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.498   3.891  -3.017  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.613   8.984  -5.670  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.408   7.782  -4.958  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.507   7.043  -5.081  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.987   8.706  -5.351  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.496   7.442  -2.873  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.409   5.481  -1.050  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.246   5.858  -1.446  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.580   3.746   1.676  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.814   6.006   2.281  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.377   6.604   0.594  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.008   3.440   0.235  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.565   2.503  -1.179  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.767  -1.483  -1.644  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.580  -1.662  -0.499  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.012  -2.831   4.352  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.161  -3.975   3.040  0.00  0.00           H+0
CONECT    1    2   55   56                                                  
CONECT    2    3    1   57                                                  
CONECT    3    2    4   10   54                                             
CONECT    4    5    3   58   59                                             
CONECT    5    6    4                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    9    6   10                                                  
CONECT    9    8   60   61                                                  
CONECT   10   62    8    3   11                                             
CONECT   11   10   13   12   63                                             
CONECT   12   11   64                                                       
CONECT   13   14   20   11   65                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   66   67                                                  
CONECT   16   18   14   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   68   69   70                                             
CONECT   20   21   13   54   71                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   25   52   22   53                                             
CONECT   25   24   26   72   73                                             
CONECT   26   27   25   74   75                                             
CONECT   27   50   26   28   76                                             
CONECT   28   29   45   77   27                                             
CONECT   29   28   35   30   78                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   79   80                                                  
CONECT   35   36   29   33   81                                             
CONECT   36   35   44   37   82                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   42   41                                                  
CONECT   41   40   83   84                                                  
CONECT   42   40   43   85   86                                             
CONECT   43   42   87                                                       
CONECT   44   45   36   88   89                                             
CONECT   45   44   48   46   28                                             
CONECT   46   45   47   90                                                  
CONECT   47   46   91   92                                                  
CONECT   48   45   49   93   94                                             
CONECT   49   50   48                                                       
CONECT   50   27   53   49   51                                             
CONECT   51   52   50                                                       
CONECT   52   51   24   95   96                                             
CONECT   53   50   24                                                       
CONECT   54    3   20   97   98                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   52                                                            
CONECT   96   52                                                            
CONECT   97   54                                                            
CONECT   98   54                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
   -1.9400   -4.5925    5.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -5.2054    5.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -4.8651    4.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1349   -6.1317    4.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -7.1956    5.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -7.0258    6.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -7.9529    6.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -5.6751    6.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -5.5707    8.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -4.4907    6.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9782   -3.9709    5.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7376   -3.4509    6.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -2.8254    4.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1325   -2.3038    3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.1402    4.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -3.0146    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -2.4552    1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -4.3532    2.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -5.1181    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -3.2164    3.3104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5963   -2.0433    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -2.2511    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.3543    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.9268    0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6587   -0.4150    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    0.8793   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8423   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2213    3.1023   -1.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9637    2.7926   -2.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0942    2.2669   -3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    2.4625   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.9384   -5.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    3.4621   -4.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.6873   -5.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    4.0369   -3.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6887    4.6217   -2.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9749    5.8033   -3.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    6.2087   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    5.6532   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    7.4311   -4.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    8.0919   -5.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    7.8545   -4.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    8.2525   -3.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0360   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    3.9046   -0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4054    4.4812    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    5.7629    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.9173   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    1.8424    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0374    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1605    0.2731   -1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.0616   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.1151    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -3.6954    3.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -4.9546    5.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -3.7330    4.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -6.0667    6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -6.5486    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -5.9312    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -4.6138    8.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -6.4381    8.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -3.6791    6.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -4.7943    5.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -4.2053    7.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.9805    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -0.5391    5.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7613    3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -4.8706    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -4.9509    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -6.1760    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -4.0025    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.1780   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.2049    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.3685   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.5743   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.2164    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    3.7310   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    2.0489   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    3.1496   -6.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    4.4128   -5.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    4.7930   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    3.8906   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    8.9841   -5.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    7.7821   -4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    7.0434   -5.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    8.7064   -5.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    7.4419   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    5.4813   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    5.8580   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.7463    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    6.0065    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    6.6043    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    3.4398    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    2.5033   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.4826   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.6624   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.8312    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -3.9747    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 51 52  1  0
  3  2  1  1
 45 44  1  0
 10 62  1  1
 25 24  1  0
 13 14  1  0
 52 24  1  0
  2  1  2  3
  5  6  1  0
  6  7  2  0
 28 29  1  0
  8  9  2  3
 35 36  1  0
 16 18  1  0
 36 44  1  0
 14 15  2  3
 45 48  1  0
 21 22  1  0
  5  4  1  0
 22 23  2  0
 24 22  1  1
  6  8  1  0
 45 46  1  1
 35 29  1  0
  8 10  1  0
  3  4  1  0
  3 10  1  0
 45 28  1  0
 50 27  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 33 34  2  3
 27 26  1  0
 31 32  2  0
  3 54  1  0
 46 47  2  3
 10 11  1  0
 50 53  1  0
 24 53  1  0
 13 20  1  0
 28 77  1  6
 20 54  1  0
 36 37  1  0
 13 11  1  0
 37 38  1  0
 50 49  1  1
 38 40  1  0
 50 51  1  0
 40 42  1  0
 49 48  1  0
 42 43  1  0
 26 25  1  0
 40 41  2  3
 11 12  1  0
 38 39  2  0
 16 14  1  0
 16 17  2  0
 27 28  1  0
 18 19  1  0
 35 33  1  0
 48 93  1  0
 48 94  1  0
 36 82  1  1
 44 88  1  0
 44 89  1  0
 27 76  1  1
 26 74  1  0
 26 75  1  0
 25 72  1  0
 25 73  1  0
 52 95  1  0
 52 96  1  0
  4 58  1  0
  4 59  1  0
 20 71  1  6
 54 97  1  0
 54 98  1  0
 13 65  1  1
 11 63  1  6
 12 64  1  0
  2 57  1  0
  1 55  1  0
  1 56  1  0
  9 60  1  0
  9 61  1  0
 15 66  1  0
 15 67  1  0
 46 90  1  0
 35 81  1  1
 29 78  1  1
 34 79  1  0
 34 80  1  0
 47 91  1  0
 47 92  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 41 83  1  0
 41 84  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄O₁₅

Average Mass

752.7660 Da

Monoisotopic Mass

752.26802 Da

IUPAC Name

(4aS,5S,6R,7R,8aS)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-octahydro-1H-2-benzopyran-7-yl (1R,4S,6R,7S,11S,12R,13S,16R)-4-ethenyl-6-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-8-methylidene-9-oxo-2,10,18,19-tetraoxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{7,11}]nonadecane-16-carboxylate

Traditional Name

(4aS,5S,6R,7R,8aS)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-hexahydro-2-benzopyran-7-yl (1R,4S,6R,7S,11S,12R,13S,16R)-4-ethenyl-6-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-8-methylidene-9-oxo-2,10,18,19-tetraoxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{7,11}]nonadecane-16-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C([H])[H])C(=O)O[C@]1([H])C([H])([H])[C@@]2(C([H])=C([H])[H])C([H])([H])O[C@]34OC([H])([H])[C@@](O3)(C(=O)O[C@]3([H])C([H])([H])[C@@]5(C([H])=C([H])[H])C([H])([H])OC(=O)C(=C([H])[H])[C@@]5([H])[C@]([H])(O[H])[C@@]3([H])C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]2([H])[C@]2([H])OC(=O)C(=C([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C39H44O15/c1-8-36-12-23(25(19(4)32(43)47-7)29(41)27(36)21(6)33(44)48-15-36)52-35(46)38-11-10-22-28-30-26(20(5)34(45)53-30)24(51-31(42)18(3)14-40)13-37(28,9-2)16-49-39(22,54-38)50-17-38/h8-9,22-30,40-41H,1-6,10-17H2,7H3/t22-,23+,24+,25-,26-,27-,28-,29+,30+,36-,37-,38+,39+/m0/s1

InChI Key

BECRUZTUIGOWQI-RNUNKXJYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Baccharoides anthelmintica	JEOL database	Liu, Y., et al, Tetrahedron Lett. 51, 6584 (2010).

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Terpene lactone
Sesquiterpenoid
Benzopyran
Beta-hydroxy acid
Carboxylic acid orthoester
Delta valerolactone
Delta_valerolactone
Ortho ester
Oxepane
Gamma butyrolactone
Hydroxy acid
Oxane
Pyran
Methyl ester
Enoate ester
Meta-dioxolane
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.83	ALOGPS
logP	2.97	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	199.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	183.54 m³·mol⁻¹	ChemAxon
Polarizability	77.13 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50942791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Y., et al. (2010). Liu, Y., et al, Tetrahedron Lett. 51, 6584 (2010).. Tetrahedron Lett.

Showing NP-Card for vernodalidimer B (NP0039957)

MOL for NP0039957 (vernodalidimer B)

3D MOL for NP0039957 (vernodalidimer B)

3D SDF for NP0039957 (vernodalidimer B)

3D-SDF for NP0039957 (vernodalidimer B)

PDB for NP0039957 (vernodalidimer B)

3D PDB for NP0039957 (vernodalidimer B)

SMILES for NP0039957 (vernodalidimer B)

INCHI for NP0039957 (vernodalidimer B)

Structure for NP0039957 (vernodalidimer B)

3D Structure for NP0039957 (vernodalidimer B)