NP-MRD: Showing NP-Card for 20-Hydroxylucidenic acid D2 (NP0005824)

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Record Information

Version

1.0

Created at

2020-12-09 02:58:27 UTC

Updated at

2021-07-15 16:53:05 UTC

NP-MRD ID

NP0005824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-Hydroxylucidenic acid D2

Provided By

NPAtlas

Description

20-Hydroxylucidenic acid D2 is found in Ganoderma lucidum and Ganoderma ludicum. It was first documented in 2005 (PMID: 15844948). Based on a literature review very few articles have been published on 20-Hydroxylucidenic acid D2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 73 76  0  0  0  0            999 V2000
   -2.4160   -0.6783    3.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -0.7253    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.9831    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.5008    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.4641   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7977   -1.8345   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6776   -1.7880   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.7794   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.6573   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.5685   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9393    2.6281    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6016   -0.2095   -1.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
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 37 73  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
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 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  6
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
M  END


  Mrv1652306242118233D          

 73 76  0  0  0  0            999 V2000
   -2.4160   -0.6783    3.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -0.7253    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.9831    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.5008    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.4641   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7977   -1.8345   -0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6776   -1.7880   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.7794   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.6573   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.5685   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.6848    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.6281    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    1.7193    0.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5501    0.5167   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0223    0.5092   -0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5623    1.8894    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.2534   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -0.5483    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.2871    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -1.9007    0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6163   -1.9429   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8892   -0.7264    0.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8737   -0.7431    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    0.5355   -0.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1853    0.0768   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    1.7383   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    2.8791   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    1.2435   -1.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6016   -0.2095   -1.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9323   -0.2355   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9284    0.8822    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -1.4640    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -0.1683   -1.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4101   -0.2203   -0.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8470    0.8482    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    0.7056    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587    2.0898   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -1.2325    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.1278    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    0.3567    3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.5523    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -2.3256   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.6981    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    2.6732    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.6541   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.2031    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    2.5881   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    1.9074    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.3280   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    0.9824   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -0.7537   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -2.3488    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -2.5014   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -2.0422   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.8658    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.6376    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.0680    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -1.6990    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    0.9043   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -0.7621   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.1551   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.8683   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    1.2161   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.9290   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    0.5193    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.7133    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    1.4178    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -2.0254    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.9789   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    0.7782   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295   -1.2332   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390   -0.0962   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    2.4781   -1.2819 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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  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
 35 37  1  0  0  0  0
 24  5  1  0  0  0  0
 29  5  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  6  0  0  0
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 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  6  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12OC(=O)C([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/C28H36O9/c1-14(29)37-28-13-16(31)22-23(15(30)11-17-24(2,3)19(32)7-9-25(17,22)4)27(28,6)20(33)12-18(28)26(5,36)10-8-21(34)35/h17-18,36H,7-13H2,1-6H3,(H,34,35)/t17-,18+,25-,26+,27-,28-/m0/s1

> <INCHI_KEY>
KKOBUWSLPYWAMP-WUKPOZGNSA-N

> <FORMULA>
C28H36O9

> <MOLECULAR_WEIGHT>
516.587

> <EXACT_MASS>
516.235932739

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16404741286173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2S,7R,11S,14R,15S)-15-(acetyloxy)-2,6,6,11-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.0415669199999984

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.559008815990655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9403276024169447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9483401970717997

> <JCHEM_POLAR_SURFACE_AREA>
152.11

> <JCHEM_REFRACTIVITY>
130.5006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,7R,11S,14R,15S)-15-(acetyloxy)-2,6,6,11-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -2.4160   -0.6783    3.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -0.7253    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.9831    2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.5008    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.4641   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7977   -1.8345   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -1.7880   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.7794   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.6573   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.5685   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.6848    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.6281    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    1.7193    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0223    0.5092   -0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5623    1.8894    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5805   -0.5483    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6163   -1.9429   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8737   -0.7431    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    0.5355   -0.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1853    0.0768   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9323   -0.2355   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9284    0.8822    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0008   -0.1683   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0149   -1.2325    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9986   -2.5523    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -2.3256   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3803    2.6732    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.6541   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.2031    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    2.5881   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    1.9074    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.3280   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    0.9824   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -0.7537   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -2.3488    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -2.5014   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -2.0422   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.8658    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.6376    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.0680    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -1.6990    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    0.9043   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -0.7621   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.1551   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.8683   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    1.2161   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.9290   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    0.5193    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.7133    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    1.4178    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -2.0254    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.9789   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    0.7782   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295   -1.2332   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390   -0.0962   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    2.4781   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
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 11 12  2  0
 11 13  1  0
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 14 15  1  0
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 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 10 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 24  5  1  0
 29  5  1  0
 22  9  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
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 14 45  1  6
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 31 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.416  -0.678   3.583  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.513  -0.725   2.386  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.300  -0.983   2.475  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.903  -0.501   1.121  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.401  -0.464  -0.086  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.798  -1.835  -0.401  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.678  -1.788  -0.491  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.283  -2.779  -0.947  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.480  -0.657  -0.081  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.878   0.569  -0.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.577   1.685   0.528  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.939   2.628   1.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.056   1.719   0.565  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.550   0.517  -0.204  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.022   0.509  -0.288  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.562   1.889   0.090  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.507   0.253  -1.704  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.580  -0.548   0.564  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.487  -0.287   1.329  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.025  -1.901   0.468  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.616  -1.943  -0.104  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.889  -0.726   0.317  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874  -0.743   1.855  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.446   0.536  -0.638  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.185   0.077  -2.099  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.213   1.738  -0.840  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.020   2.879  -0.625  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.476   1.244  -1.457  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.602  -0.210  -1.033  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.932  -0.236  -0.257  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.928   0.882   0.750  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.922  -1.464   0.415  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.001  -0.168  -1.280  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.410  -0.220  -0.847  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.847   0.848   0.062  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.954   0.706   1.324  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.159   2.090  -0.525  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.015  -1.232   4.439  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.378  -1.128   3.254  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.606   0.357   3.890  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.999  -2.552   0.458  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.291  -2.326  -1.264  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.355   1.698   1.628  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.380   2.673   0.149  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.153   0.654  -1.252  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.253   2.203   1.085  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.222   2.588  -0.727  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.665   1.907   0.044  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.657   0.328  -2.417  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.265   0.982  -2.039  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.995  -0.754  -1.798  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.068  -2.349   1.495  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.713  -2.501  -0.182  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.690  -2.042  -1.187  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.178  -2.866   0.383  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.854  -0.638   2.302  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.232   0.068   2.263  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.366  -1.699   2.158  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.409   0.904  -2.809  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.795  -0.762  -2.397  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.883  -0.155  -2.272  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.334   1.868  -1.229  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.406   1.216  -2.583  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.692  -0.929  -1.823  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.270   0.519   1.731  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.624   1.713   0.447  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.952   1.418   0.838  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.657  -2.025   0.036  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.796  -0.979  -2.048  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.890   0.778  -1.898  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.729  -1.233  -0.485  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.039  -0.096  -1.787  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.627   2.478  -1.282  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24   29                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   43   44                                             
CONECT   14   13   15   22   45                                             
CONECT   15   14   16   17   18                                             
CONECT   16   15   46   47   48                                             
CONECT   17   15   49   50   51                                             
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   52   53                                             
CONECT   21   20   22   54   55                                             
CONECT   22   21   23    9   14                                             
CONECT   23   22   56   57   58                                             
CONECT   24   10   25   26    5                                             
CONECT   25   24   59   60   61                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   62   63                                             
CONECT   29   28   30    5   64                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   68                                                       
CONECT   33   30   34   69   70                                             
CONECT   34   33   35   71   72                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   73                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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   -0.7948   -0.7621   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.1551   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.8683   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    1.2161   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.9290   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    0.5193    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.7133    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    1.4178    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -2.0254    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.9789   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    0.7782   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295   -1.2332   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390   -0.0962   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    2.4781   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 10 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 24  5  1  0
 29  5  1  0
 22  9  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  6
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  6
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
20-Hydroxylucidenate D2	Generator
4-[(2S,7R,11S,14R,15S)-15-(Acetyloxy)-2,6,6,11-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-4-hydroxypentanoate	Generator

Chemical Formula

C₂₈H₃₆O₉

Average Mass

516.5870 Da

Monoisotopic Mass

516.23593 Da

IUPAC Name

(4R)-4-[(2S,7R,11S,14R,15S)-15-(acetyloxy)-2,6,6,11-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

Traditional Name

(4R)-4-[(2S,7R,11S,14R,15S)-15-(acetyloxy)-2,6,6,11-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@]12CC(=O)C3=C(C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]1(C)C(=O)C[C@@H]2C(C)(O)CCC(O)=O

InChI Identifier

InChI=1S/C28H36O9/c1-14(29)37-28-13-16(31)22-23(15(30)11-17-24(2,3)19(32)7-9-25(17,22)4)27(28,6)20(33)12-18(28)26(5,36)10-8-21(34)35/h17-18,36H,7-13H2,1-6H3,(H,34,35)/t17-,18+,25-,26?,27-,28-/m0/s1

InChI Key

KKOBUWSLPYWAMP-WUKPOZGNSA-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 lucidum	NPAtlas	15844948
Ganoderma ludicum	Fungi	KNApSAcK

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	2.34	ALOGPS
logP	2.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.5 m³·mol⁻¹	ChemAxon
Polarizability	53.16 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

NPA009495

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042074

Chemspider ID

78437379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Tagata M, Ukiya M, Tokuda H, Suzuki T, Kimura Y: Oxygenated lanostane-type triterpenoids from the fungus ganodermalucidum. J Nat Prod. 2005 Apr;68(4):559-63. doi: 10.1021/np040230h. [PubMed:15844948 ]

Showing NP-Card for 20-Hydroxylucidenic acid D2 (NP0005824)

MOL for NP0005824 (20-Hydroxylucidenic acid D2)

3D MOL for NP0005824 (20-Hydroxylucidenic acid D2)

3D SDF for NP0005824 (20-Hydroxylucidenic acid D2)

3D-SDF for NP0005824 (20-Hydroxylucidenic acid D2)

PDB for NP0005824 (20-Hydroxylucidenic acid D2)

3D PDB for NP0005824 (20-Hydroxylucidenic acid D2)

SMILES for NP0005824 (20-Hydroxylucidenic acid D2)

INCHI for NP0005824 (20-Hydroxylucidenic acid D2)

Structure for NP0005824 (20-Hydroxylucidenic acid D2)

3D Structure for NP0005824 (20-Hydroxylucidenic acid D2)