NP-MRD: Showing NP-Card for 3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate (NP0009715)

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Record Information

Version

2.0

Created at

2021-01-05 19:17:46 UTC

Updated at

2021-07-15 17:04:03 UTC

NP-MRD ID

NP0009715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate

Provided By

NPAtlas

Description

(2R,5S,7R,8S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-yl benzoate belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate is found in Agaricus blazei. Based on a literature review very few articles have been published on (2R,5S,7R,8S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012120343D          

 89 93  0  0  0  0            999 V2000
    7.3511   -0.6261    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.5610    1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4288    0.2405    2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.5279    0.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4629    2.0535   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.0744   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.1535   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -0.4799   -1.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5752   -1.4703   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.9703   -1.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774   -2.2354   -0.7706 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9290   -2.2192   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3630   -1.0026   -0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355   -0.4215   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -1.1703   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.5935    0.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2738   -1.3479    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.8946    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.6838    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.6741    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -3.1857    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950   -3.9424    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5795   -4.1905    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031   -3.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -2.9221   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.7926   -0.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5081    0.6044   -1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    1.3174    0.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7346    2.8192    0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7972    3.4025    1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    3.4944   -0.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3494    3.0119   -0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1563    1.6542    0.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1818    1.9084    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.0734   -0.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0909    1.7520   -1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2241    1.1702   -1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5756   -0.0479   -0.8038 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0553    0.0924    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.6461   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -0.6430    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.5911    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.1259    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -0.8096    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.4582    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    0.9018    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.4314    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477    2.2704    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    3.0156   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    1.3047   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.8247   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.8986   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.4276   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -2.2549   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   -0.9240   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.8897   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.2021   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -3.1341   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -2.2720    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -2.2773    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -3.1181   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.2315   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.2266   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -0.5272    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -2.9895    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7914   -4.3405    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4715   -4.7794    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -3.8620   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -2.5243   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.1675   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    0.9956    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.8292   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    3.0389   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    4.2957    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    4.5938   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    3.4758   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    3.1087   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    3.7298    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.4009    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    2.9875    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.4652    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.2240    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6780   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.8235   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    0.9208   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.9207   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.3842    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.1839    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.3856    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
    7.3511   -0.6261    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.5610    1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4288    0.2405    2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.5279    0.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4629    2.0535   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.0744   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.1535   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -0.4799   -1.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5752   -1.4703   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.9703   -1.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774   -2.2354   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -2.2192   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.0026   -0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355   -0.4215   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2738   -1.3479    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.8946    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.6838    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.6741    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -3.1857    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950   -3.9424    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5795   -4.1905    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031   -3.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -2.9221   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012120343D          

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M  END
> <DATABASE_ID>
NP0009715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]2(O[H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O4/c1-22(2)23(3)12-13-24(4)28-14-15-29-27-20-31(39-32(37)25-10-8-7-9-11-25)35(38)21-26(36)16-19-34(35,6)30(27)17-18-33(28,29)5/h7-13,20,22-24,26,28-31,36,38H,14-19,21H2,1-6H3/b13-12+/t23-,24+,26-,28+,29-,30+,31-,33+,34+,35-/m0/s1

> <INCHI_KEY>
QPEMNZQKGBYUMV-LQMRAOCTSA-N

> <FORMULA>
C35H50O4

> <MOLECULAR_WEIGHT>
534.781

> <EXACT_MASS>
534.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3944562902303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl benzoate

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
7.382196401000003

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268362366890912

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.273335791407504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728324574545014

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
158.7957

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
    7.3511   -0.6261    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.5610    1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4288    0.2405    2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.5279    0.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4629    2.0535   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.0744   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.1535   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -0.4799   -1.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5752   -1.4703   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.9703   -1.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774   -2.2354   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -2.2192   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.0026   -0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355   -0.4215   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -1.1703   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.5935    0.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2738   -1.3479    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.8946    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.6838    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.6741    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -3.1857    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950   -3.9424    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5795   -4.1905    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031   -3.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -2.9221   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.7926   -0.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5081    0.6044   -1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    1.3174    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    2.8192    0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7972    3.4025    1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    3.4944   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    3.0119   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    1.6542    0.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1818    1.9084    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.0734   -0.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0909    1.7520   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1702   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0479   -0.8038 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0553    0.0924    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.6461   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -0.6430    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.5911    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.1259    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -0.8096    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.4582    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    0.9018    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.4314    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477    2.2704    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    3.0156   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    1.3047   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.8247   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.8986   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.4276   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -2.2549   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   -0.9240   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.8897   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.2021   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -3.1341   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -2.2720    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -2.2773    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -3.1181   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.2315   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.2266   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -0.5272    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -2.9895    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7914   -4.3405    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4715   -4.7794    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -3.8620   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -2.5243   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.1675   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    0.9956    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.8292   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    3.0389   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    4.2957    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    4.5938   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    3.4758   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    3.1087   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    3.7298    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.4009    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    2.9875    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.4652    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.2240    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6780   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.8235   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    0.9208   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.9207   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.3842    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.1839    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.3856    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 10  1  0
 38 13  1  0
 35 14  1  0
 25 20  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  1
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  6
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  6
 15 63  1  0
 16 64  1  1
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  1
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.351  -0.626   0.882  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.577   0.561   1.361  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.429   0.241   2.272  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.183   1.528   0.300  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.463   2.054  -0.340  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.245   1.074  -0.715  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.784  -0.154  -0.820  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.845  -0.480  -1.888  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.575  -1.470  -2.830  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.510  -0.970  -1.573  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.377  -2.235  -0.771  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.929  -2.219  -0.243  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.363  -1.003  -0.897  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.836  -0.422  -0.337  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.872  -1.170  -0.026  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.127  -0.594   0.552  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.274  -1.348   0.252  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.098  -1.895   1.230  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.774  -1.684   2.417  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.282  -2.674   0.909  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.048  -3.186   1.928  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.195  -3.942   1.675  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.579  -4.191   0.360  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.803  -3.673  -0.653  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.666  -2.922  -0.390  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.349   0.793  -0.068  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.508   0.604  -1.456  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.617   1.317   0.476  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.735   2.819   0.434  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.797   3.402   1.705  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.749   3.494  -0.443  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.349   3.012  -0.406  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.156   1.654   0.220  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.182   1.908   1.739  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.844   1.073  -0.127  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.091   1.752  -1.243  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.224   1.170  -1.549  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.576  -0.048  -0.804  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.055   0.092   0.584  0.00  0.00           C+0
HETATM   40  H   UNK     0       7.486  -0.646  -0.232  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.417  -0.643   1.262  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.927  -1.591   1.268  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.320   1.126   2.039  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.122  -0.810   2.228  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.659   0.458   3.360  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.564   0.902   2.044  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.737   2.431   0.810  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.148   2.270   0.533  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.297   3.016  -0.835  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.976   1.305  -0.949  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.902   1.825  -1.446  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.120  -0.899  -0.123  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.716   0.428  -2.570  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.976  -2.255  -2.162  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.439  -0.924  -3.294  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.885  -1.890  -3.559  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.957  -1.202  -2.567  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.504  -3.134  -1.427  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.028  -2.272   0.110  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.865  -2.277   0.836  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.393  -3.118  -0.648  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.294  -1.232  -1.996  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.821  -2.227  -0.189  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.026  -0.527   1.638  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.744  -2.990   2.939  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.791  -4.340   2.486  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.472  -4.779   0.163  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.098  -3.862  -1.674  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.070  -2.524  -1.200  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.067  -0.168  -1.670  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.839   0.996   1.514  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.447   0.829  -0.125  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.758   3.039  -0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.374   4.296   1.680  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.777   4.594  -0.183  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.144   3.476  -1.502  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.929   3.109  -1.425  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.736   3.730   0.216  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.009   1.401   2.243  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.099   2.987   1.978  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.253   1.465   2.213  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.177   1.224   0.780  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.722   1.678  -2.177  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.038   2.824  -0.987  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.327   0.921  -2.647  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.063   1.921  -1.398  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.389  -0.384   1.348  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.218   1.184   0.804  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.032  -0.386   0.779  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4   43                                             
CONECT    3    2   44   45   46                                             
CONECT    4    2    5    6   47                                             
CONECT    5    4   48   49   50                                             
CONECT    6    4    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   10   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10    8   11   38   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   38   62                                             
CONECT   14   13   15   35                                                  
CONECT   15   14   16   63                                                  
CONECT   16   15   17   26   64                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   20   69                                                  
CONECT   26   16   27   28   33                                             
CONECT   27   26   70                                                       
CONECT   28   26   29   71   72                                             
CONECT   29   28   30   31   73                                             
CONECT   30   29   74                                                       
CONECT   31   29   32   75   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   35   26                                             
CONECT   34   33   79   80   81                                             
CONECT   35   33   36   14   82                                             
CONECT   36   35   37   83   84                                             
CONECT   37   36   38   85   86                                             
CONECT   38   37   39   10   13                                             
CONECT   39   38   87   88   89                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

RDKit          3D

89 93  0  0  0  0  0  0  0  0999 V2000
    7.3511   -0.6261    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.5610    1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4288    0.2405    2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.5279    0.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4629    2.0535   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.0744   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.1535   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -0.4799   -1.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5752   -1.4703   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.9703   -1.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774   -2.2354   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -2.2192   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.0026   -0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355   -0.4215   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -1.1703   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.5935    0.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2738   -1.3479    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -1.8946    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.6838    2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.6741    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -3.1857    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950   -3.9424    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8031   -3.6726   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -2.9221   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.7926   -0.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5081    0.6044   -1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    1.3174    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    2.8192    0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7972    3.4025    1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    3.4944   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    3.0119   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    1.6542    0.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1818    1.9084    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.0734   -0.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0909    1.7520   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1702   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0479   -0.8038 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0553    0.0924    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.6461   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -0.6430    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.5911    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.1259    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -0.8096    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.4582    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    0.9018    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.4314    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477    2.2704    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    3.0156   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    1.3047   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.8247   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.8986   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.4276   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -2.2549   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   -0.9240   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.8897   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.2021   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -3.1341   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -2.2720    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -2.2773    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -3.1181   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.2315   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.2266   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -0.5272    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -2.9895    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7914   -4.3405    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4715   -4.7794    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -3.8620   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -2.5243   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.1675   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    0.9956    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.8292   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    3.0389   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    4.2957    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    4.5938   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    3.4758   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    3.1087   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    3.7298    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.4009    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    2.9875    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.4652    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.2240    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6780   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.8235   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    0.9208   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.9207   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.3842    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.1839    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.3856    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 10  1  0
 38 13  1  0
 35 14  1  0
 25 20  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  1
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  6
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  6
 15 63  1  0
 16 64  1  1
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  1
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,5S,7R,8S,14R,15R)-14-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-8-yl benzoic acid	Generator
3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoic acid	Generator

Chemical Formula

C₃₅H₅₀O₄

Average Mass

534.7810 Da

Monoisotopic Mass

534.37091 Da

IUPAC Name

(1R,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl benzoate

Traditional Name

(1R,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=C[C@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C35H50O4/c1-22(2)23(3)12-13-24(4)28-14-15-29-27-20-31(39-32(37)25-10-8-7-9-11-25)35(38)21-26(36)16-19-34(35,6)30(27)17-18-33(28,29)5/h7-13,20,22-24,26,28-31,36,38H,14-19,21H2,1-6H3/b13-12+/t23-,24+,26-,28+,29?,30?,31-,33+,34+,35-/m0/s1

InChI Key

QPEMNZQKGBYUMV-LQMRAOCTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus blazei	NPAtlas	21240679

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.2	ALOGPS
logP	7.38	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.8 m³·mol⁻¹	ChemAxon
Polarizability	64.39 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

NPAtlas ID

NPA005082

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate (NP0009715)

MOL for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

3D MOL for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

3D SDF for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

3D-SDF for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

PDB for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

3D PDB for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

SMILES for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

INCHI for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

Structure for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)

3D Structure for NP0009715 (3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate)