NP-MRD: Showing NP-Card for gonytolide D (NP0041425)

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Record Information

Version

2.0

Created at

2021-06-20 23:20:13 UTC

Updated at

2021-06-30 00:15:56 UTC

NP-MRD ID

NP0041425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gonytolide D

Provided By

JEOL Database JEOL Logo

Description

gonytolide D is found in Gonytrichum sp. gonytolide D was first documented in 2012 (Kikuchi, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101203D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 16 15  1  0
 15 22  2  0
 30 31  1  0
 31 32  1  0
 32 34  1  0
 34 29  1  0
 22 23  1  0
 24 25  1  6
 36 37  2  0
 25 26  2  0
 23 24  1  0
 25 27  1  0
 19 20  1  0
 27 28  1  0
 24 35  1  0
 32 33  2  0
 16 17  1  0
 29 63  1  1
 35 36  1  0
 12 13  1  0
 15 14  1  0
  9 10  1  0
 14  7  1  0
 38 39  2  0
 40  5  1  0
  5  3  1  1
  8  9  1  0
  3  2  1  0
  9 11  2  0
 22 21  1  0
 40 41  2  0
  5 45  1  0
 45 44  1  0
 44 43  1  0
 43 41  1  0
 11 12  1  0
 41 42  1  0
 45 46  1  0
 12 14  2  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 35 68  1  0
 35 69  1  0
 18 58  1  0
 20 59  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 11 51  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 10 50  1  0
 45 75  1  6
 44 73  1  0
 44 74  1  0
 43 71  1  0
 43 72  1  0
 42 70  1  0
 46 76  1  0
M  END


  Mrv1652306212101203D          

 76 81  0  0  0  0            999 V2000
   -2.0061    4.1887   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    3.0450   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    2.9040    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    3.6518    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.6820    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0312    0.6566   -0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.0789    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.2341    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -0.9856    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -1.1910    3.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.5915    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.4889    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.2116   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -0.7313   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.6643   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    0.2958   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    1.2784   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.3167   -4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -0.5905   -4.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.5045   -6.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.5400   -4.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.5700   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -2.4879   -2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -3.0888   -2.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8742   -2.1059   -2.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -1.0625   -2.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.5575   -3.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -1.7117   -4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -4.2419   -1.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6363   -3.8336   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4631   -5.0297   -0.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9892   -5.5106   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -6.2645   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -5.0076   -2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -3.6617   -4.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4092   -2.5612   -4.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.5249   -6.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    0.3163    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    0.0758    3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.1234    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.3253    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.8210    2.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.1328    0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9656    2.9642   -0.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8656    2.1776   -0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3345    2.9917   -1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    4.0961    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    4.2355   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    5.1061   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -0.7705    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1721    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -2.9401   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315   -1.5016   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -2.7613    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.9085   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.4519   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.2508   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    1.0436   -4.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.1943   -6.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -1.6191   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -2.1731   -4.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -0.7282   -4.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.9334   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -3.6207    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -2.9524   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -5.8155    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -4.7447    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -4.1092   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -4.4247   -3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.4491    3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    1.4425    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.8024    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    3.8893    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    3.2927   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.3065   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    3.0288   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  3  4  2  0  0  0  0
 21 19  2  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
  8 38  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 40 38  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 16  2  0  0  0  0
 21 36  1  0  0  0  0
 16 15  1  0  0  0  0
 15 22  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 29  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  6  0  0  0
 36 37  2  0  0  0  0
 25 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 28  1  0  0  0  0
 24 35  1  0  0  0  0
 32 33  2  0  0  0  0
 16 17  1  0  0  0  0
 29 63  1  1  0  0  0
 35 36  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
 14  7  1  0  0  0  0
 38 39  2  0  0  0  0
 40  5  1  0  0  0  0
  5  3  1  1  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9 11  2  0  0  0  0
 22 21  1  0  0  0  0
 40 41  2  0  0  0  0
  5 45  1  0  0  0  0
 45 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 41  1  0  0  0  0
 11 12  1  0  0  0  0
 41 42  1  0  0  0  0
 45 46  1  0  0  0  0
 12 14  2  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 11 51  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 10 50  1  0  0  0  0
 45 75  1  6  0  0  0
 44 73  1  0  0  0  0
 44 74  1  0  0  0  0
 43 71  1  0  0  0  0
 43 72  1  0  0  0  0
 42 70  1  0  0  0  0
 46 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C2=C1C(=O)C1=C(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1(O2)C(=O)OC([H])([H])[H])C1=C2O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C(=O)C2=C(O[H])C([H])=C1C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-12-9-15(34)23-17(36)11-31(29(40)42-3,19-7-8-20(38)44-19)45-27(23)21(12)22-13(2)10-16(35)24-26(39)25-14(33)5-6-18(37)32(25,30(41)43-4)46-28(22)24/h9-10,18-19,33-35,37H,5-8,11H2,1-4H3/t18-,19-,31+,32+/m0/s1

> <INCHI_KEY>
JQZZKBLTVGOKMT-ZNCLPONBSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.88811503054207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4S,4aS)-1,4,8-trihydroxy-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
3.2300850613333325

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.64062261897904

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.919526596576465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4038168761682144

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
155.31729999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,4aS)-1,4,8-trihydroxy-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-1-benzopyran-8-yl]-6-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -2.0061    4.1887   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    3.0450   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    2.9040    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    3.6518    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.6820    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0312    0.6566   -0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.0789    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.2341    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -0.9856    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -1.1910    3.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.5915    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.4889    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.2116   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -0.7313   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.6643   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    0.2958   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    1.2784   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.3167   -4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -0.5905   -4.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.5045   -6.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.5400   -4.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.5700   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -2.4879   -2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -3.0888   -2.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8742   -2.1059   -2.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -1.0625   -2.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.5575   -3.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -1.7117   -4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -4.2419   -1.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6363   -3.8336   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -5.0297   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -5.5106   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -6.2645   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -5.0076   -2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -3.6617   -4.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -2.5612   -4.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.5249   -6.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    0.3163    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    0.0758    3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.1234    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.3253    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.8210    2.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.1328    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    2.9642   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1776   -0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3345    2.9917   -1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    4.0961    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    4.2355   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    5.1061   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -0.7705    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1721    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -2.9401   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315   -1.5016   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -2.7613    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.9085   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.4519   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.2508   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    1.0436   -4.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.1943   -6.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -1.6191   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -2.1731   -4.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -0.7282   -4.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.9334   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -3.6207    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -2.9524   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -5.8155    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -4.7447    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -4.1092   -4.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -4.4247   -3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.4491    3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    1.4425    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.8024    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    3.8893    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    3.2927   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.3065   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    3.0288   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0
  3  4  2  0
 21 19  2  0
  2  1  1  0
 19 18  1  0
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 46 76  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.006   4.189  -0.025  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.201   3.045  -0.309  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.119   2.904   0.511  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.122   3.652   1.455  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.757   1.682   0.110  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.031   0.657  -0.588  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.861  -0.079   0.153  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.733  -0.234   1.534  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.673  -0.986   2.240  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.609  -1.191   3.592  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.732  -1.591   1.572  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.850  -1.489   0.177  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.979  -2.212  -0.511  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.900  -0.731  -0.551  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.940  -0.664  -2.031  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.719   0.296  -2.718  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.614   1.278  -2.011  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.711   0.317  -4.125  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.943  -0.591  -4.846  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.011  -0.504  -6.210  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.172  -1.540  -4.178  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.153  -1.570  -2.783  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.413  -2.488  -2.075  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.692  -3.089  -2.771  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.874  -2.106  -2.958  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.014  -1.063  -2.331  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.759  -2.558  -3.888  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.892  -1.712  -4.097  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.155  -4.242  -1.845  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.636  -3.834  -0.464  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.463  -5.030  -0.054  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.989  -5.511  -1.374  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.934  -6.264  -1.532  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.231  -5.008  -2.395  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.213  -3.662  -4.106  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.409  -2.561  -4.915  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.358  -2.525  -6.142  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.454   0.316   2.204  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.679   0.076   3.388  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.371   1.123   1.371  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.647   1.325   1.755  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.182   0.821   2.923  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.623   2.133   0.945  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.966   2.964  -0.153  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.866   2.178  -0.865  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.335   2.992  -1.918  0.00  0.00           O+0
HETATM   47  H   UNK     0      -2.463   4.096   0.965  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.804   4.236  -0.771  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.413   5.106  -0.097  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.789  -0.771   3.933  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.451  -2.172   2.147  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.587  -2.940  -1.228  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.632  -1.502  -1.027  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.598  -2.761   0.206  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.645   0.909  -2.014  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.314   1.452  -0.975  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.588   2.251  -2.515  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.315   1.044  -4.666  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.424  -1.194  -6.594  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.474  -1.619  -3.175  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.522  -2.173  -4.862  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.573  -0.728  -4.456  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.309  -4.933  -1.717  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.818  -3.621   0.231  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.285  -2.952  -0.499  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.849  -5.816   0.394  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.277  -4.745   0.616  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.028  -4.109  -4.684  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.561  -4.425  -3.957  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.454   0.449   3.469  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.346   1.442   0.492  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.190   2.802   1.603  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.553   3.889   0.269  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.723   3.293  -0.875  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.316   1.307  -1.357  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.003   3.029  -2.625  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    6   40    3   45                                             
CONECT    6    7    5                                                       
CONECT    7    8    6   14                                                  
CONECT    8    7   38    9                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   50                                                       
CONECT   11    9   12   51                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   52   53   54                                             
CONECT   14   15    7   12                                                  
CONECT   15   16   22   14                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   55   56   57                                             
CONECT   18   19   16   58                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   59                                                       
CONECT   21   19   36   22                                                  
CONECT   22   15   23   21                                                  
CONECT   23   22   24                                                       
CONECT   24   29   25   23   35                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   60   61   62                                             
CONECT   29   24   30   34   63                                             
CONECT   30   29   31   64   65                                             
CONECT   31   30   32   66   67                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   29                                                       
CONECT   35   24   36   68   69                                             
CONECT   36   21   37   35                                                  
CONECT   37   36                                                            
CONECT   38    8   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38    5   41                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41   70                                                       
CONECT   43   44   41   71   72                                             
CONECT   44   45   43   73   74                                             
CONECT   45    5   44   46   75                                             
CONECT   46   45   76                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
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   -1.2006    3.0450   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    2.9040    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    3.6518    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.6820    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0312    0.6566   -0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.0789    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.2341    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -0.9856    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -1.1910    3.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.5915    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.4889    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.2116   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -0.7313   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.6643   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    0.2958   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    1.2784   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.3167   -4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -0.5905   -4.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.5045   -6.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.5400   -4.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.5700   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -2.4879   -2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -3.0888   -2.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8742   -2.1059   -2.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -1.0625   -2.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.5575   -3.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -1.7117   -4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -4.2419   -1.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6363   -3.8336   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -5.0297   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -5.5106   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -6.2645   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -5.0076   -2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -3.6617   -4.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -2.5612   -4.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.5249   -6.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6791    0.0758    3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

methyl (4S,4aS)-1,4,8-trihydroxy-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-6-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate

Traditional Name

methyl (4S,4aS)-1,4,8-trihydroxy-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-1-benzopyran-8-yl]-6-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(C2=C1C(=O)C1=C(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1(O2)C(=O)OC([H])([H])[H])C1=C2O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C(=O)C2=C(O[H])C([H])=C1C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H30O14/c1-12-9-15(34)23-17(36)11-31(29(40)42-3,19-7-8-20(38)44-19)45-27(23)21(12)22-13(2)10-16(35)24-26(39)25-14(33)5-6-18(37)32(25,30(41)43-4)46-28(22)24/h9-10,18-19,33-35,37H,5-8,11H2,1-4H3/t18-,19-,31+,32+/m0/s1

InChI Key

JQZZKBLTVGOKMT-ZNCLPONBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gonytrichum sp.	JEOL database	Kikuchi, H., et al, Tetrahedron 68, 6218 (2012)

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	1.91	ALOGPS
logP	3.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.32 m³·mol⁻¹	ChemAxon
Polarizability	60.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kikuchi, H., et al. (2012). Kikuchi, H., et al, Tetrahedron 68, 6218 (2012). Tetrahedron.

Showing NP-Card for gonytolide D (NP0041425)

MOL for NP0041425 (gonytolide D)

3D MOL for NP0041425 (gonytolide D)

3D SDF for NP0041425 (gonytolide D)

3D-SDF for NP0041425 (gonytolide D)

PDB for NP0041425 (gonytolide D)

3D PDB for NP0041425 (gonytolide D)

SMILES for NP0041425 (gonytolide D)

INCHI for NP0041425 (gonytolide D)

Structure for NP0041425 (gonytolide D)

3D Structure for NP0041425 (gonytolide D)