NP-MRD: Showing NP-Card for Resinacein O (NP0017711)

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Record Information

Version

2.0

Created at

2021-01-06 02:22:55 UTC

Updated at

2021-07-15 17:26:14 UTC

NP-MRD ID

NP0017711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Resinacein O

Provided By

NPAtlas

Description

Resinacein O is found in Ganoderma resinaceum. Based on a literature review very few articles have been published on Resinacein O.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107273D          

 85 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -3.1478   -2.2246    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.5637    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.8074    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069   -1.7152    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.7882    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -2.6270    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    0.9436    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    2.3280    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273    1.6364    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.8774   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.2051   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554    0.4983    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.1707    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    2.2625   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.8099   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    2.7553   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.3277   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  6
 21 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 14  1  0
 36 27  1  0
 25 18  1  0
 38 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  1
 39 85  1  0
M  END

  Mrv1652307042107273D          

 85 88  0  0  0  0            999 V2000
    8.1750   -2.5603    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -1.5316    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -0.5151    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.6146    2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    0.5583    0.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5049   -0.1504   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    1.4628    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3457    2.4646   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    0.7872   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.0748    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.2148   -1.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7550    0.4594   -1.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1170   -0.9798   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.8303   -0.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4452    2.3156   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0153    2.3993   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    3.2558   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2552   -0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4338    1.4633    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.8342   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.3653    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.3544    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -2.5870    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.9078    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4366    0.1679   -0.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0944   -0.4306   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.7432    0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -1.6660   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -1.3620    1.7120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1914   -1.7206    2.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2516   -0.9503    1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8939   -1.6737    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.4142    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1388    1.4223    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    0.7809   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    0.5416    0.4183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3249    1.3313   -0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    1.7002   -1.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6946    1.6302   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -2.3701    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598   -3.5264    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452   -2.5681    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    1.2060    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    0.5667   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273   -0.7593   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8447   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.9871    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.1022   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.2933   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.8687   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.7762   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.5168   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.1200   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.5825   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.5652    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    2.8742   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    2.7270    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.5029    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    1.4606    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.7862    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -0.5465    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.7369    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.5362   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -0.4453   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.0058   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -2.6662   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -1.9520   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -1.2054   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.2246    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.5637    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.8074    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069   -1.7152    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.7882    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -2.6270    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    0.9436    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    2.3280    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273    1.6364    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.8774   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.2051   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554    0.4983    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.1707    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    2.2625   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.8099   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    2.7553   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.3277   -3.0145 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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 14  1  0  0  0  0
 36 27  1  0  0  0  0
 25 18  1  0  0  0  0
 38 20  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  1  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  1  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  1  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  1  0  0  0
 39 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3/t15-,16+,17-,18+,21+,22+,26-,29+,30-,31+/m1/s1

> <INCHI_KEY>
DUXFFVYODRXEPM-HXMOPHLFSA-N

> <FORMULA>
C31H46O8

> <MOLECULAR_WEIGHT>
546.701

> <EXACT_MASS>
546.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.83090468347537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,6R)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxoheptanoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.734117499666665

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.525485518685858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.90613562340996

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070046017038716

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
145.0366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3R,6R)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    8.1750   -2.5603    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -1.5316    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -0.5151    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.6146    2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    0.5583    0.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5049   -0.1504   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    1.4628    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3457    2.4646   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    0.7872   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.0748    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.2148   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.4594   -1.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1170   -0.9798   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.8303   -0.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4452    2.3156   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.3993   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    3.2558   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4338    1.4633    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.8342   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.3653    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.3544    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -2.5870    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0944   -0.4306   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.7432    0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -1.6660   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -1.3620    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -1.7206    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -0.9503    1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8939   -1.6737    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.4142    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1388    1.4223    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    0.7809   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    0.5416    0.4183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3249    1.3313   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.7002   -1.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6946    1.6302   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -2.3701    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598   -3.5264    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452   -2.5681    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    1.2060    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    0.5667   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273   -0.7593   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8447   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.9871    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.1022   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.2933   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.8687   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.7762   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.5168   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.1200   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.5825   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.5652    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    2.8742   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    2.7270    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.5029    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    1.4606    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.7862    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -0.5465    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.7369    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.5362   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -0.4453   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.0058   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -2.6662   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -1.9520   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -1.2054   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.2246    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.5637    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.8074    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069   -1.7152    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.7882    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -2.6270    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    0.9436    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    2.3280    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273    1.6364    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.8774   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.2051   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554    0.4983    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.1707    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    2.2625   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.8099   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    2.7553   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.3277   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  6
 21 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 14  1  0
 36 27  1  0
 25 18  1  0
 38 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  1
 39 85  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       8.175  -2.560   2.144  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.225  -1.532   1.185  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.251  -0.515   1.145  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.364  -0.615   2.022  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.322   0.558   0.132  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.505  -0.150  -1.209  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.124   1.463   0.093  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.346   2.465  -0.897  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.840   0.787  -0.188  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.422  -0.075   0.523  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.075   1.215  -1.394  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.755   0.459  -1.545  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.117  -0.980  -1.648  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.768   0.830  -0.495  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.445   2.316  -0.540  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.015   2.399  -0.794  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.549   3.256  -1.435  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.553   1.255  -0.107  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.434   1.463   1.394  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.914   0.834  -0.393  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.246  -0.365   0.071  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.177  -1.354   0.322  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.412  -2.587   0.395  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.246  -0.908   0.501  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.437   0.168  -0.557  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.094  -0.431  -1.875  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.661  -0.743   0.341  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.078  -1.666  -0.757  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.780  -1.362   1.712  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.191  -1.721   2.025  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.252  -0.950   1.345  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.894  -1.674   0.311  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.854   0.414   0.853  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.139   1.422   1.981  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.844   0.781  -0.240  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.449   0.542   0.418  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.325   1.331  -0.877  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.891   1.700  -1.152  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.695   1.630  -2.525  0.00  0.00           O+0
HETATM   40  H   UNK     0       8.953  -2.370   2.904  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.360  -3.526   1.621  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.145  -2.568   2.558  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.210   1.206   0.275  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.675   0.567  -2.030  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.427  -0.759  -1.112  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.676  -0.845  -1.400  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.045   1.987   1.053  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.264   2.102  -1.795  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.979   2.293  -1.503  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.695   0.869  -2.275  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.414   0.776  -2.579  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.592  -1.517  -2.494  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.210  -1.120  -1.939  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.010  -1.583  -0.749  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.215   0.565   0.501  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.045   2.874  -1.256  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.654   2.727   0.466  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.830   2.503   1.573  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.591   1.461   1.762  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.093   0.786   1.969  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.376  -0.547   1.525  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.928  -1.737   0.344  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.331  -1.536  -1.807  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.021  -0.445  -2.019  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.574   0.006  -2.753  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.425  -2.666  -0.363  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.224  -1.952  -1.442  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.824  -1.205  -1.435  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.148  -2.225   1.897  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.470  -0.564   2.441  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.324  -2.807   1.746  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.307  -1.715   3.144  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.083  -0.788   2.096  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.790  -2.627   0.552  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.892   0.944   2.949  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.522   2.328   1.797  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.227   1.636   1.990  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.902   1.877  -0.391  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.734   0.205  -1.158  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.855   0.498   0.178  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.884   1.171   1.172  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.921   2.263  -0.716  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.817   0.810  -1.722  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.729   2.755  -0.852  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.505   1.328  -3.014  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    5    8    9   47                                             
CONECT    8    7   48                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   49   50                                             
CONECT   12   11   13   14   51                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   15   25   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   25                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   21   38                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   61   62                                             
CONECT   25   24   26   14   18                                             
CONECT   26   25   63   64   65                                             
CONECT   27   21   28   29   36                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   30   69   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   30   32   33   73                                             
CONECT   32   31   74                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33   75   76   77                                             
CONECT   35   33   78   79   80                                             
CONECT   36   33   37   27   81                                             
CONECT   37   36   38   82   83                                             
CONECT   38   37   39   20   84                                             
CONECT   39   38   85                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    8.1750   -2.5603    2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -1.5316    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -0.5151    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.6146    2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    0.5583    0.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5049   -0.1504   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    1.4628    0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3457    2.4646   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    0.7872   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.0748    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.2148   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.4594   -1.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1170   -0.9798   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.8303   -0.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4452    2.3156   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.3993   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    3.2558   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2552   -0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4338    1.4633    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.8342   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.3653    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.3544    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -2.5870    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -0.9078    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.1679   -0.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0944   -0.4306   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.7432    0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -1.6660   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -1.3620    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -1.7206    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -0.9503    1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8939   -1.6737    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.4142    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1388    1.4223    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    0.7809   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    0.5416    0.4183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3249    1.3313   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.7002   -1.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6946    1.6302   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -2.3701    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598   -3.5264    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452   -2.5681    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    1.2060    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    0.5667   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273   -0.7593   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8447   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.9871    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.1022   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.2933   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.8687   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.7762   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.5168   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.1200   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.5825   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.5652    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    2.8742   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    2.7270    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.5029    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    1.4606    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    0.7862    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -0.5465    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.7369    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.5362   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -0.4453   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.0058   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -2.6662   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -1.9520   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -1.2054   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.2246    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.5637    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -2.8074    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069   -1.7152    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.7882    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -2.6270    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    0.9436    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    2.3280    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273    1.6364    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.8774   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.2051   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554    0.4983    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.1707    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    2.2625   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.8099   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    2.7553   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.3277   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  6
 21 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 14  1  0
 36 27  1  0
 25 18  1  0
 38 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 37 83  1  0
 38 84  1  1
 39 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (6R)-6-[(2S,5S,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxoheptanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₈

Average Mass

546.7010 Da

Monoisotopic Mass

546.31927 Da

IUPAC Name

methyl (2S,3R,6R)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxoheptanoate

Traditional Name

methyl (2S,3R,6R)-6-[(2S,5S,7R,9S,11R,14R,15R)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-3-hydroxy-2-methyl-4-oxoheptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)C(O)C(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O

InChI Identifier

InChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3/t15-,16?,17-,18+,21?,22+,26?,29+,30-,31+/m1/s1

InChI Key

DUXFFVYODRXEPM-HXMOPHLFSA-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 resinaceum	NPAtlas	29490285

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	2.8	ALOGPS
logP	2.73	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.04 m³·mol⁻¹	ChemAxon
Polarizability	59.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023689

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Resinacein O (NP0017711)

MOL for NP0017711 (Resinacein O)

3D MOL for NP0017711 (Resinacein O)

3D SDF for NP0017711 (Resinacein O)

3D-SDF for NP0017711 (Resinacein O)

PDB for NP0017711 (Resinacein O)

3D PDB for NP0017711 (Resinacein O)

SMILES for NP0017711 (Resinacein O)

INCHI for NP0017711 (Resinacein O)

Structure for NP0017711 (Resinacein O)

3D Structure for NP0017711 (Resinacein O)