NP-MRD: Showing NP-Card for Gibbosic acid M (NP0020111)

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Record Information

Version

1.0

Created at

2021-01-06 05:36:10 UTC

Updated at

2021-07-15 17:32:47 UTC

NP-MRD ID

NP0020111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gibbosic acid M

Provided By

NPAtlas

Description

Gibbosic acid M is also known as gibbosate m. Gibbosic acid M is found in Ganoderma gibbosum. It was first documented in 2019 (PMID: 31310122). Based on a literature review very few articles have been published on Gibbosic acid M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

 76 79  0  0  0  0            999 V2000
    3.5231    1.2831    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.6712   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.1365   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -0.5845   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.4380   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.2277    0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3199   -1.0940    0.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0357   -0.6246    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -0.7927   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.1249   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -1.5147   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.0723   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4430    0.6542   -2.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2682   -0.3543   -1.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8576   -1.5179   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3295    0.6184    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    0.8163    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -0.7215    0.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2069   -1.4817   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2196   -0.5132    0.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6031   -2.3280   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4319   -1.8612   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2346   -0.8539    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    2.2570    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.6381    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    1.6643   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 24  1  0  0  0  0
 22 16  1  0  0  0  0
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  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
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 33 74  1  6  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.5231    1.2831    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.6712   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0357   -0.6246    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 22 12  1  0
 33 24  1  0
 22 16  1  0
 35 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  6
 13 49  1  0
 13 50  1  0
 14 51  1  6
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  6
 34 75  1  0
 34 76  1  0
M  END


  Mrv1652307042107503D          

 76 79  0  0  0  0            999 V2000
    3.5231    1.2831    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.6712   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.1365   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -0.5845   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.4380   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.2277    0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3199   -1.0940    0.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0357   -0.6246    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -0.7927   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.1249   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -1.5147   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.0723   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4430    0.6542   -2.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2682   -0.3543   -1.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8576   -1.5179   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    0.4148   -0.9217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8856    1.7381   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.1800   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.6285    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.5353    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.5716    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.6609    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031   -0.6503    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.5337    1.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6155    0.1575    2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    1.8491    0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5036    1.7424   -0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3295    0.6184    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    0.8163    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -0.7215    0.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2069   -1.4817   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -1.4700    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.5132    0.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4517   -1.8265    0.1545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1403   -1.4850   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.3280   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.7196    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.6131    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.1884    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.5685   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    0.8211    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.3335    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -2.1333    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    0.4785    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974   -0.9370    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0888    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -1.8612   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.2042   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.5003   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3027   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.4264   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.2029   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    2.0384   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    2.5505   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.5723   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    2.2435    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    2.3081    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.1327    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.3045    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.3862    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.3961    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.8367    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.8539    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    2.2570    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.6381    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    1.6643   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    2.7059   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.1533   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445   -2.5790   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919   -1.2391   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -2.0527    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -2.2075    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.7790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.1310   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -2.5469   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -2.2522    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 22 12  1  0  0  0  0
 33 24  1  0  0  0  0
 22 16  1  0  0  0  0
 35 18  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  1  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  6  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  6  0  0  0
 15 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  6  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C3=C(C([H])=C([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)25-19(8-11-29(20,30)6)28(5)10-9-23(33)27(3,4)22(28)15-21(25)32/h8,11-12,17,20,22,24,34H,9-10,13-15H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24+,28+,29+,30-/m0/s1

> <INCHI_KEY>
FOKGULQDAMDMHZ-MDOZXWPMSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.644

> <EXACT_MASS>
496.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00160088849128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5E)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.126436979666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.583015633184633

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.298351094842962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981171021860032

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
139.35710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5E)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.5231    1.2831    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.6712   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.1365   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -0.5845   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.4380   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.2277    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199   -1.0940    0.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0357   -0.6246    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -0.7927   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.1249   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -1.5147   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.0723   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4430    0.6542   -2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.3543   -1.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8576   -1.5179   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    0.4148   -0.9217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8856    1.7381   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.1800   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.6285    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.5353    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.5716    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.6609    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031   -0.6503    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.5337    1.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6155    0.1575    2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    1.8491    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036    1.7424   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    0.6184    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    0.8163    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -0.7215    0.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2069   -1.4817   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -1.4700    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.5132    0.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4517   -1.8265    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.4850   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.3280   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.7196    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.6131    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.1884    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.5685   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    0.8211    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.3335    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -2.1333    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    0.4785    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974   -0.9370    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0888    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -1.8612   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.2042   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.5003   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3027   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.4264   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.2029   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    2.0384   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    2.5505   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.5723   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    2.2435    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    2.3081    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.1327    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.3045    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.3862    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.3961    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.8367    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.8539    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    2.2570    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.6381    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    1.6643   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    2.7059   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.1533   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445   -2.5790   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919   -1.2391   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -2.0527    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -2.2075    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.7790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.1310   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -2.5469   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -2.2522    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 22 12  1  0
 33 24  1  0
 22 16  1  0
 35 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  6
 13 49  1  0
 13 50  1  0
 14 51  1  6
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  6
 34 75  1  0
 34 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.523   1.283   1.083  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.105   0.671  -0.206  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.922  -0.137  -0.793  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.238  -0.585  -0.420  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.821  -1.438  -1.227  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.042  -0.228   0.747  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.320  -1.094   0.807  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.036  -0.625   2.085  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.157  -0.793  -0.360  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.865   0.125  -1.162  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.309  -1.515  -0.621  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.767   1.072  -0.722  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.443   0.654  -2.107  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.268  -0.354  -1.948  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.858  -1.518  -1.539  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.478   0.415  -0.922  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.886   1.738  -1.532  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.605  -0.180  -0.245  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.155   0.629   0.684  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.252   1.535   1.362  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.070   1.572   1.105  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.622   0.661   0.122  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.903  -0.650   0.859  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.591   0.534   1.016  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.615   0.158   2.504  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.307   1.849   0.806  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.504   1.742  -0.113  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.330   0.618   0.342  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.486   0.816   0.662  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.689  -0.722   0.386  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.207  -1.482  -0.832  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.056  -1.470   1.607  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.220  -0.513   0.165  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.452  -1.827   0.155  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.140  -1.485  -0.511  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.603  -2.328  -1.238  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.529   1.720   0.999  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.407   0.613   1.946  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.887   2.188   1.305  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.538  -0.569  -1.743  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.456   0.821   0.644  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.497  -0.334   1.684  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.037  -2.133   0.840  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.077   0.479   2.039  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.397  -0.937   2.930  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.042  -1.089   2.104  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.432  -1.861  -1.570  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.794   2.204  -0.710  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.943   1.500  -2.684  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.216   0.303  -2.760  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.223  -0.426  -2.929  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.962  -2.203  -2.215  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.885   2.038  -1.102  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.182   2.551  -1.401  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.063   1.572  -2.608  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.613   2.244   2.127  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.625   2.308   1.676  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.837  -1.133   0.527  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.011  -1.305   0.822  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.067  -0.386   1.921  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.556   0.396   2.985  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.846   0.837   2.977  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.235  -0.854   2.631  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.697   2.257   1.784  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.661   2.638   0.397  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.205   1.664  -1.178  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.052   2.706  -0.021  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.695  -1.153  -1.759  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.144  -2.579  -0.671  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.292  -1.239  -0.906  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.233  -2.053   2.067  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.849  -2.208   1.365  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.547  -0.779   2.355  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.127  -0.131  -0.898  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.028  -2.547  -0.446  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.312  -2.252   1.147  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   41   42                                             
CONECT    7    6    8    9   43                                             
CONECT    8    7   44   45   46                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   47                                                       
CONECT   12    2   13   22   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   16   51                                             
CONECT   15   14   52                                                       
CONECT   16   14   17   18   22                                             
CONECT   17   16   53   54   55                                             
CONECT   18   16   19   35                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   12   16                                             
CONECT   23   22   58   59   60                                             
CONECT   24   19   25   26   33                                             
CONECT   25   24   61   62   63                                             
CONECT   26   24   27   64   65                                             
CONECT   27   26   28   66   67                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30   68   69   70                                             
CONECT   32   30   71   72   73                                             
CONECT   33   30   34   24   74                                             
CONECT   34   33   35   75   76                                             
CONECT   35   34   36   18                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    3.5231    1.2831    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.6712   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.1365   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -0.5845   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.4380   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.2277    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199   -1.0940    0.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0357   -0.6246    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -0.7927   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    0.1249   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -1.5147   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.0723   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4430    0.6542   -2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.3543   -1.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8576   -1.5179   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    0.4148   -0.9217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8856    1.7381   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.1800   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    0.6285    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.5353    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.5716    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.6609    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031   -0.6503    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.5337    1.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6155    0.1575    2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    1.8491    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036    1.7424   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    0.6184    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    0.8163    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -0.7215    0.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2069   -1.4817   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -1.4700    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.5132    0.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4517   -1.8265    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.4850   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.3280   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.7196    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.6131    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.1884    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.5685   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    0.8211    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.3335    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -2.1333    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    0.4785    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974   -0.9370    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0888    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -1.8612   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.2042   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.5003   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3027   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.4264   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.2029   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    2.0384   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    2.5505   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.5723   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    2.2435    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    2.3081    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.1327    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.3045    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.3862    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.3961    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.8367    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.8539    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    2.2570    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.6381    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    1.6643   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    2.7059   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.1533   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445   -2.5790   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919   -1.2391   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -2.0527    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -2.2075    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.7790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.1310   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -2.5469   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -2.2522    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 22 12  1  0
 33 24  1  0
 22 16  1  0
 35 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  6
 13 49  1  0
 13 50  1  0
 14 51  1  6
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  6
 34 75  1  0
 34 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Gibbosate m	Generator
(2S,5E)-6-[(2S,7R,11R,12R,14R,15R)-12-Hydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadeca-1(10),16-dien-14-yl]-2-methyl-4-oxohept-5-enoate	Generator

Chemical Formula

C₃₀H₄₀O₆

Average Mass

496.6440 Da

Monoisotopic Mass

496.28249 Da

IUPAC Name

(2S,5E)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid

Traditional Name

(2S,5E)-6-[(2S,7R,11R,12R,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),16-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CC(=O)\C=C(/C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(O)=O

InChI Identifier

InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)25-19(8-11-29(20,30)6)28(5)10-9-23(33)27(3,4)22(28)15-21(25)32/h8,11-12,17,20,22,24,34H,9-10,13-15H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24+,28+,29+,30-/m0/s1

InChI Key

FOKGULQDAMDMHZ-MDOZXWPMSA-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
Ganoderma gibbosum	NPAtlas	31310122

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.1	ALOGPS
logP	4.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.36 m³·mol⁻¹	ChemAxon
Polarizability	55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025427

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pu D, Li X, Lin J, Zhang R, Luo T, Wang Y, Gao J, Zeb MA, Zhang X, Li X, Wang R, Xiao W: Triterpenoids from Ganoderma gibbosum: A Class of Sensitizers of FLC-Resistant Candida albicans to Fluconazole. J Nat Prod. 2019 Aug 23;82(8):2067-2077. doi: 10.1021/acs.jnatprod.9b00148. Epub 2019 Jul 16. [PubMed:31310122 ]

Showing NP-Card for Gibbosic acid M (NP0020111)

MOL for NP0020111 (Gibbosic acid M)

3D MOL for NP0020111 (Gibbosic acid M)

3D SDF for NP0020111 (Gibbosic acid M)

3D-SDF for NP0020111 (Gibbosic acid M)

PDB for NP0020111 (Gibbosic acid M)

3D PDB for NP0020111 (Gibbosic acid M)

SMILES for NP0020111 (Gibbosic acid M)

INCHI for NP0020111 (Gibbosic acid M)

Structure for NP0020111 (Gibbosic acid M)

3D Structure for NP0020111 (Gibbosic acid M)