NP-MRD: Showing NP-Card for 3-O-methylmalonylepiocotillol II (NP0032882)

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Record Information

Version

2.0

Created at

2021-06-19 23:34:54 UTC

Updated at

2021-06-30 00:02:20 UTC

NP-MRD ID

NP0032882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-methylmalonylepiocotillol II

Provided By

JEOL Database JEOL Logo

Description

CHEMBL388788 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 3-O-methylmalonylepiocotillol II is found in Betula platyphylla and Betula platyphylla var. japonica. 3-O-methylmalonylepiocotillol II was first documented in 2007 (Kashiwada, Y., et al.). Based on a literature review very few articles have been published on CHEMBL388788.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101343D          

 96100  0  0  0  0            999 V2000
    1.5740   -6.1673    4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.1830    5.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -4.0044    5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.7793    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -3.0596    6.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6198   -1.6685    6.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.1174    7.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.0981    5.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.2487    5.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3145    1.2231    5.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4609    1.1756    3.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4141    1.4099    2.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8100    2.9060    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.4240    2.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4957    0.4857    1.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6684    0.0858    0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    0.9283   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8505    2.3380   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0042    1.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7741    1.7572    1.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6475    1.2197    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8620    1.1303   -1.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5635    0.5603   -2.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6411    1.4366   -3.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2125    2.8936   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    1.3607   -2.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7092    0.2375   -3.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2236    0.4517   -4.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2888   -0.7895   -5.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071   -1.3498   -5.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4626   -6.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -1.8194   -5.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.8769   -4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.1932   -3.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0879    0.2643   -2.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5788    0.2621   -1.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9159   -1.2279   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.4455    4.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4831   -0.7314    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.7274    4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -7.0605    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -6.4358    5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.8055    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.0249    5.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.4233    7.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.3797    6.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.9748    6.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    2.2391    5.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.2004    3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    1.9253    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1028    3.5169    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.0795    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.5848    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3295   -0.2213    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.1337   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.9704    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    2.7788    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    2.2999   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    3.0614   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.0277    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.8236    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.6895    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.2438    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.9022   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.1522   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -0.3836   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    3.4205   -4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    3.4347   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.9623   -3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.1795   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    2.2886   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -0.7264   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982    0.2862   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738    1.2845   -5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667   -1.7026   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.6013   -6.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.2209   -6.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.3233   -7.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.1379   -6.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.3518   -7.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -1.3816   -4.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.8187   -3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    0.8647   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.5629   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    1.1857   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.3535    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -1.8570   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.6872   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.8773    5.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.6745    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.5462    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.6272    5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.6128    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9296    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 38 40  1  1  0  0  0
 22 36  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 21  1  0  0  0  0
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 36 35  1  0  0  0  0
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  9 38  1  0  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    1.5740   -6.1673    4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.1830    5.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -4.0044    5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.7793    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -3.0596    6.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.6685    6.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.1174    7.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.0981    5.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.2487    5.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3145    1.2231    5.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.1756    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.4099    2.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8100    2.9060    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.4240    2.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4957    0.4857    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.0858    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.9283   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8505    2.3380   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0042    1.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7741    1.7572    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    1.2197    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    1.1303   -1.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5635    0.5603   -2.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6411    1.4366   -3.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5788    0.2621   -1.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4831   -0.7314    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.7274    4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -7.0605    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -6.4358    5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.8055    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.0249    5.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.4233    7.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.3797    6.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.9748    6.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101343D          

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 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 23 68  1  1  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  6  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 32 83  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3/t21-,22+,23+,24-,25-,26-,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
ZCEVRGUYZFNGJD-WUPCDRHTSA-N

> <FORMULA>
C34H56O6

> <MOLECULAR_WEIGHT>
560.816

> <EXACT_MASS>
560.407689523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.49803700765996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl 1-methyl propanedioate

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.341215275999998

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.33000111501363

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354743056729937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939011853446026

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
154.74560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl 1-methyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    1.5740   -6.1673    4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.1830    5.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -4.0044    5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.7793    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -3.0596    6.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.6685    6.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.1174    7.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.0981    5.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.2487    5.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3145    1.2231    5.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.1756    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.4099    2.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8100    2.9060    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.4240    2.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4957    0.4857    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.0858    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.9283   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8505    2.3380   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0042    1.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7741    1.7572    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    1.2197    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    1.1303   -1.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5635    0.5603   -2.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6411    1.4366   -3.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2125    2.8936   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    1.3607   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.2375   -3.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.4517   -4.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2888   -0.7895   -5.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071   -1.3498   -5.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4626   -6.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -1.8194   -5.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.8769   -4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.1932   -3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.2643   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    0.2621   -1.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9159   -1.2279   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.4455    4.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4831   -0.7314    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.7274    4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -7.0605    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -6.4358    5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.8055    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.0249    5.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.4233    7.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.3797    6.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.9748    6.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    2.2391    5.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.2004    3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    1.9253    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    3.3511    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    3.5169    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.0795    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.5848    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.4691    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.2213    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.1337   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.9704    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    2.7788    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    2.2999   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    3.0614   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.0277    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.8236    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.6895    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.2438    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.9022   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.1522   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -0.3836   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    3.4205   -4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    3.4347   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.9623   -3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.1795   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    2.2886   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -0.7264   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982    0.2862   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738    1.2845   -5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667   -1.7026   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.6013   -6.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.2209   -6.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.3233   -7.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.1379   -6.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.3518   -7.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -1.3816   -4.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.8187   -3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    0.8647   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.5629   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    1.1857   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.3535    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -1.8570   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.6872   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.8773    5.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.6745    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.5462    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.6272    5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.6128    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9296    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 38 40  1  1
 22 36  1  0
 10 11  1  0
 19 20  1  0
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 22 21  1  0
 21 20  1  0
 36 35  1  0
 35 34  1  0
 34 23  1  0
 23 22  1  0
  9 38  1  0
 23 24  1  0
 24 26  1  0
 38 39  1  0
 38 14  1  0
 12 13  1  6
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 33 24  1  0
 17 18  1  6
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 14 15  1  0
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 36 37  1  1
 29 32  1  1
 15 16  1  0
 29 31  1  0
 19 62  1  1
 24 25  1  6
 16 17  1  0
  8  6  1  0
 14 54  1  6
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 19 17  1  0
  5  3  1  0
 22 67  1  6
  3  2  1  0
 12 11  1  0
  6  7  2  0
 10  9  1  0
  3  4  2  0
 12 14  1  0
  2  1  1  0
 10 47  1  0
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 11 50  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 21 65  1  0
 21 66  1  0
 20 63  1  0
 20 64  1  0
 39 91  1  0
 39 92  1  0
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 13 51  1  0
 13 52  1  0
 13 53  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
  9 46  1  1
 40 94  1  0
 40 95  1  0
 40 96  1  0
 35 86  1  0
 35 87  1  0
 34 84  1  0
 34 85  1  0
 23 68  1  1
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
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 30 78  1  0
 30 79  1  0
 32 83  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
  5 44  1  0
  5 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  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       1.574  -6.167   4.938  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.629  -5.183   5.362  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.193  -4.004   5.758  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.394  -3.779   5.776  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.118  -3.060   6.191  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.620  -1.669   6.404  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.667  -1.117   7.495  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.962  -1.098   5.216  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.494   0.249   5.268  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.315   1.223   5.242  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.461   1.176   3.921  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.414   1.410   2.650  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.810   2.906   2.632  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.644   0.424   2.722  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.496   0.486   1.437  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.668   0.086   0.208  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.383   0.928  -0.005  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.851   2.338  -0.473  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.427   1.004   1.358  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.774   1.757   1.188  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.648   1.220   0.041  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.862   1.130  -1.258  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.563   0.560  -2.510  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.641   1.437  -3.212  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.212   2.894  -3.403  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.013   1.361  -2.525  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.709   0.238  -3.255  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.224   0.452  -4.677  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.289  -0.790  -5.596  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.707  -1.350  -5.697  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.754  -0.463  -6.994  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.451  -1.819  -5.052  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.850   0.877  -4.537  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.364   0.193  -3.429  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.088   0.264  -2.567  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.579   0.262  -1.103  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.916  -1.228  -0.760  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.468   0.446   4.063  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.483  -0.731   4.074  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.300   1.727   4.262  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.020  -7.061   4.636  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.242  -6.436   5.762  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.144  -5.806   4.077  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.680  -3.025   5.442  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.307  -3.423   7.132  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.057   0.380   6.201  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.388   0.975   6.047  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.662   2.239   5.451  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.960   0.200   3.849  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.260   1.925   3.976  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.824   3.351   3.630  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.103   3.517   2.066  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.803   3.079   2.214  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.198  -0.585   2.703  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.951   1.469   1.299  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.329  -0.221   1.495  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.304   0.134  -0.686  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.420  -0.970   0.345  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.595   2.779   0.187  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.352   2.300  -1.444  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.036   3.061  -0.547  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.726  -0.028   1.583  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.601   2.824   1.013  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.368   1.690   2.104  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.063   0.244   0.315  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.495   1.902  -0.076  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.560   2.152  -1.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.057  -0.384  -2.245  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.915   3.421  -4.060  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.169   3.435  -2.453  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.235   2.962  -3.892  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.974   1.180  -1.450  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.579   2.289  -2.677  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.376  -0.726  -2.855  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.798   0.286  -3.166  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.774   1.285  -5.134  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.067  -1.703  -4.724  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.409  -0.601  -6.079  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.735  -2.221  -6.362  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.345   0.323  -7.476  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.708  -0.138  -6.956  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.772  -1.352  -7.635  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.598  -1.382  -4.862  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.498  -0.819  -3.829  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.262   0.865  -4.288  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.595  -0.563  -2.790  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.433   1.186  -2.836  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.383  -1.353   0.218  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.021  -1.857  -0.790  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.600  -1.687  -1.480  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.902  -0.877   5.077  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.017  -1.675   3.769  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.328  -0.546   3.403  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.958   1.627   5.134  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.692   2.613   4.445  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.942   1.930   3.399  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   44   45                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9    8   38   10   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   13   19   11   14                                             
CONECT   13   12   51   52   53                                             
CONECT   14   38   15   54   12                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   36   18   16   19                                             
CONECT   18   17   59   60   61                                             
CONECT   19   20   12   62   17                                             
CONECT   20   19   21   63   64                                             
CONECT   21   22   20   65   66                                             
CONECT   22   36   21   23   67                                             
CONECT   23   34   22   24   68                                             
CONECT   24   23   26   33   25                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   72   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   33   29   76                                             
CONECT   29   28   30   32   31                                             
CONECT   30   29   77   78   79                                             
CONECT   31   29   80   81   82                                             
CONECT   32   29   83                                                       
CONECT   33   28   24                                                       
CONECT   34   35   23   84   85                                             
CONECT   35   36   34   86   87                                             
CONECT   36   22   17   35   37                                             
CONECT   37   36   88   89   90                                             
CONECT   38   40    9   39   14                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38   94   95   96                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
    1.5740   -6.1673    4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -5.1830    5.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -4.0044    5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.7793    5.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -3.0596    6.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.6685    6.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.1174    7.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.0981    5.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.2487    5.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3145    1.2231    5.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.1756    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.4099    2.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8100    2.9060    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.4240    2.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4957    0.4857    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.0858    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.9283   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8505    2.3380   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0042    1.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7741    1.7572    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    1.2197    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    1.1303   -1.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5635    0.5603   -2.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6411    1.4366   -3.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2125    2.8936   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    1.3607   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.2375   -3.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.4517   -4.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2888   -0.7895   -5.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071   -1.3498   -5.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4626   -6.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -1.8194   -5.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.8769   -4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.1932   -3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.2643   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    0.2621   -1.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9159   -1.2279   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.4455    4.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4831   -0.7314    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.7274    4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -7.0605    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -6.4358    5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.8055    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -3.0249    5.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.4233    7.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.3797    6.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.9748    6.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    2.2391    5.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.2004    3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    1.9253    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    3.3511    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    3.5169    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.0795    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.5848    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.4691    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.2213    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.1337   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.9704    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    2.7788    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    2.2999   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    3.0614   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.0277    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.8236    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.6895    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.2438    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.9022   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.1522   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -0.3836   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    3.4205   -4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    3.4347   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.9623   -3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.1795   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    2.2886   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -0.7264   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982    0.2862   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738    1.2845   -5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667   -1.7026   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.6013   -6.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.2209   -6.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    0.3233   -7.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.1379   -6.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.3518   -7.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -1.3816   -4.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.8187   -3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    0.8647   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.5629   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    1.1857   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.3535    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -1.8570   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.6872   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.8773    5.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.6745    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.5462    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.6272    5.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.6128    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9296    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 38 40  1  1
 22 36  1  0
 10 11  1  0
 19 20  1  0
 17 36  1  0
 22 21  1  0
 21 20  1  0
 36 35  1  0
 35 34  1  0
 34 23  1  0
 23 22  1  0
  9 38  1  0
 23 24  1  0
 24 26  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₆

Average Mass

560.8160 Da

Monoisotopic Mass

560.40769 Da

IUPAC Name

(1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl 1-methyl propanedioate

Traditional Name

(1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl 1-methyl propanedioate

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3/t21-,22+,23+,24-,25-,26-,31+,32-,33-,34+/m1/s1

InChI Key

ZCEVRGUYZFNGJD-WUPCDRHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Betula platyphylla	LOTUS Database	35616633
Betula platyphylla var. japonica	JEOL database	Kashiwada, Y., et al, J. Nat. Prod. 70, 623 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid ester
14-alpha-methylsteroid
Steroid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Tertiary alcohol
Tetrahydrofuran
Methyl ester
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	6.17	ALOGPS
logP	6.34	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.75 m³·mol⁻¹	ChemAxon
Polarizability	65.5 Å³	ChemAxon
Number of Rings	5	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

17343192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kashiwada, Y., et al. (2007). Kashiwada, Y., et al, J. Nat. Prod. 70, 623 (2007) . J. Nat. Prod..

Showing NP-Card for 3-O-methylmalonylepiocotillol II (NP0032882)

MOL for NP0032882 (3-O-methylmalonylepiocotillol II)

3D MOL for NP0032882 (3-O-methylmalonylepiocotillol II)

3D SDF for NP0032882 (3-O-methylmalonylepiocotillol II)

3D-SDF for NP0032882 (3-O-methylmalonylepiocotillol II)

PDB for NP0032882 (3-O-methylmalonylepiocotillol II)

3D PDB for NP0032882 (3-O-methylmalonylepiocotillol II)

SMILES for NP0032882 (3-O-methylmalonylepiocotillol II)

INCHI for NP0032882 (3-O-methylmalonylepiocotillol II)

Structure for NP0032882 (3-O-methylmalonylepiocotillol II)

3D Structure for NP0032882 (3-O-methylmalonylepiocotillol II)