NP-MRD: Showing NP-Card for jaborosalactone 29 (NP0032165)

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Record Information

Version

1.0

Created at

2021-06-19 23:02:40 UTC

Updated at

2021-06-30 00:01:11 UTC

NP-MRD ID

NP0032165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jaborosalactone 29

Provided By

JEOL Database JEOL Logo

Description

jaborosalactone 29 is found in Jaborosa rotacea. It was first documented in 2006 (Nicotra, V. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101023D          

 73 78  0  0  0  0            999 V2000
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   -2.8919    2.7656   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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 13 47  1  0
 33 67  1  6
 28 61  1  6
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 12 45  1  0
 32 66  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 20 53  1  0
M  END


  Mrv1652306202101023D          

 73 78  0  0  0  0            999 V2000
   -4.2548    2.1367   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    2.7656   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    3.9160   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    4.7529   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    4.4889   -2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    5.6146   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    3.7423   -2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.3096   -2.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075    1.9977   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3972    1.7723   -1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.6152   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6377    2.8141   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.4250    0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0343    0.0992    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8882   -1.0623    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3332   -2.4424    0.9473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0685   -2.5610    2.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6058   -4.1944    2.7992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.4328    2.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9222   -1.5822    4.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.5660    2.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1580   -0.3605    2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.8396    3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.0779    3.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    2.2024    3.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.0303    2.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0696    0.1897    3.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.9606   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1416   -1.2373   -1.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2883   -0.8146   -3.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2811    0.3641   -3.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4417   -0.0323   -3.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.6828   -3.6139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8097    2.6810   -4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.4211   -1.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1447    0.5054   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    2.7919   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965    1.8765   -3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    1.2203   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    5.6705   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2048    3.4992   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.5218    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.2624    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8858   -0.9882    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -3.2138    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -2.6530    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -2.5526    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -2.4974    4.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -1.7604    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -2.4092    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -0.4894    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.6918    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.1012    4.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.5231    3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.1931    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.7314   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.6649   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -2.2950   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5765   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.6650   -3.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.0684   -4.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.4298   -4.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    3.0000   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    3.5731   -4.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    2.2424   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.3812   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.3764   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.5772   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
  7  5  1  0  0  0  0
 23 24  1  0  0  0  0
 22 21  1  0  0  0  0
 11 10  1  0  0  0  0
 31 33  1  0  0  0  0
 33  8  1  0  0  0  0
  8 10  1  1  0  0  0
 35 28  1  0  0  0  0
 21 19  1  0  0  0  0
 26 24  1  0  0  0  0
 26 19  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  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
 31 35  1  0  0  0  0
  2  9  1  0  0  0  0
 24 25  2  0  0  0  0
 23 22  2  0  0  0  0
  3  4  1  0  0  0  0
 26 14  1  0  0  0  0
  2  1  1  0  0  0  0
 19 17  1  0  0  0  0
  5  6  2  0  0  0  0
 17 16  1  0  0  0  0
 26 27  1  1  0  0  0
 16 15  1  0  0  0  0
 11 12  1  1  0  0  0
 14 15  1  0  0  0  0
 31 32  1  6  0  0  0
 35 36  1  6  0  0  0
  8  7  1  0  0  0  0
 33 34  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 19 20  1  1  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 23 57  1  0  0  0  0
 22 56  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 17 52  1  1  0  0  0
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 14 48  1  6  0  0  0
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 13 47  1  0  0  0  0
 33 67  1  6  0  0  0
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 30 65  1  0  0  0  0
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  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 27 58  1  0  0  0  0
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 12 45  1  0  0  0  0
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 36 71  1  0  0  0  0
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 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 20 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C([H])([H])[C@]3([H])[C@]4([H])C([H])([H])[C@]([H])(Cl)[C@]5(O[H])C([H])([H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@](O[H])(O[C@@]4(OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@]23C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17-,18+,19-,20-,23-,24-,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
FDDHXZCTRDPLMO-XKYYYQNGSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.05

> <EXACT_MASS>
520.2227812

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40339399176372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethyl-3',6'-dihydro-14-oxaspiro[pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosane-15,2'-pyra]-7-ene-6',9-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
4.056179844666666

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.167313535837042

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.495726608995321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2980562319441713

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
133.15689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethyl-3'H-14-oxaspiro[pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosane-15,2'-pyra]-7-ene-6',9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
   -4.2548    2.1367   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    2.7656   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    3.9160   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    4.7529   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    4.4889   -2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    5.6146   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    3.7423   -2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.3096   -2.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075    1.9977   -3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    1.7723   -1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.6152   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6377    2.8141   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.4250    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.0992    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3332   -2.4424    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3239   -1.7604    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -2.4092    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -0.4894    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.6918    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.1012    4.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.5231    3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.1931    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.7314   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.6649   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -2.2950   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5765   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.6650   -3.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.0684   -4.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.4298   -4.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    3.0000   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    3.5731   -4.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    2.2424   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.3812   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.3764   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.5772   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0
 11 13  1  0
 11 35  1  0
  7  5  1  0
 23 24  1  0
 22 21  1  0
 11 10  1  0
 31 33  1  0
 33  8  1  0
  8 10  1  1
 35 28  1  0
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  3  2  2  0
 28 29  1  0
 29 30  1  0
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 31 35  1  0
  2  9  1  0
 24 25  2  0
 23 22  2  0
  3  4  1  0
 26 14  1  0
  2  1  1  0
 19 17  1  0
  5  6  2  0
 17 16  1  0
 26 27  1  1
 16 15  1  0
 11 12  1  1
 14 15  1  0
 31 32  1  6
 35 36  1  6
  8  7  1  0
 33 34  1  0
  8  9  1  0
 17 18  1  0
 14 13  1  0
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  9 44  1  0
 23 57  1  0
 22 56  1  0
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 14 48  1  6
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 34 69  1  0
 34 70  1  0
 20 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.255   2.137  -2.641  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.892   2.766  -2.575  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.589   3.916  -1.940  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.532   4.753  -1.125  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.215   4.489  -2.054  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.956   5.615  -1.645  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.282   3.742  -2.686  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.412   2.310  -2.709  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.808   1.998  -3.296  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.397   1.772  -1.379  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.892   1.615  -0.806  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.638   2.814  -0.952  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.707   1.425   0.711  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.034   0.099   1.112  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.888  -1.062   0.556  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.333  -2.442   0.947  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.069  -2.561   2.446  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -0.606  -4.194   2.799  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -0.855  -1.433   2.986  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.922  -1.582   4.422  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.306  -1.566   2.442  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.158  -0.361   2.690  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.670   0.840   3.013  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.211   1.078   3.095  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.842   2.202   3.437  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.227  -0.030   2.662  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.070   0.190   3.488  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.101  -0.961  -0.971  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.142  -1.237  -1.815  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.288  -0.815  -3.204  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.281   0.364  -3.026  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.442  -0.032  -3.776  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.706   1.683  -3.614  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.810   2.681  -4.024  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.624   0.421  -1.487  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.145   0.505  -1.219  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.054   2.792  -2.289  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.497   1.877  -3.678  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.276   1.220  -2.043  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.790   5.670  -1.664  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.071   5.029  -0.170  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.460   4.234  -0.875  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.858   2.266  -4.358  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.019   0.928  -3.198  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.205   3.499  -0.413  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.685   1.522   1.198  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.104   2.262   1.081  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.945   0.079   0.617  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.886  -0.988   1.011  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.052  -3.214   0.641  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.589  -2.653   0.396  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.020  -2.553   2.987  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.203  -2.497   4.614  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.324  -1.760   1.366  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.808  -2.409   2.933  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.235  -0.489   2.616  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.309   1.692   3.215  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.878   0.101   4.564  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.857  -0.523   3.233  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.484   1.193   3.345  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.839  -1.731  -1.242  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.013  -0.665  -1.487  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.423  -2.295  -1.810  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.574  -0.577  -3.832  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.784  -1.665  -3.692  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.205  -0.068  -4.719  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.252   1.430  -4.584  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.430   3.000  -3.186  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.377   3.573  -4.490  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.477   2.242  -4.774  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.671  -0.381  -1.590  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.592   1.376  -1.708  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.362   0.577  -0.148  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    9    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   40   41   42                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   33   10    7    9                                             
CONECT    9    2    8   43   44                                             
CONECT   10   11    8                                                       
CONECT   11   13   35   10   12                                             
CONECT   12   11   45                                                       
CONECT   13   11   14   46   47                                             
CONECT   14   26   15   13   48                                             
CONECT   15   28   16   14   49                                             
CONECT   16   17   15   50   51                                             
CONECT   17   19   16   18   52                                             
CONECT   18   17                                                            
CONECT   19   21   26   17   20                                             
CONECT   20   19   53                                                       
CONECT   21   22   19   54   55                                             
CONECT   22   21   23   56                                                  
CONECT   23   24   22   57                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   19   14   27                                             
CONECT   27   26   58   59   60                                             
CONECT   28   15   35   29   61                                             
CONECT   29   28   30   62   63                                             
CONECT   30   29   31   64   65                                             
CONECT   31   33   30   35   32                                             
CONECT   32   31   66                                                       
CONECT   33   31    8   34   67                                             
CONECT   34   33   68   69   70                                             
CONECT   35   11   28   31   36                                             
CONECT   36   35   71   72   73                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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   -2.8919    2.7656   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    3.9160   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    4.7529   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    4.4889   -2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    5.6146   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    3.7423   -2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.3096   -2.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8075    1.9977   -3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    1.7723   -1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.6152   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6377    2.8141   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.4250    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.0992    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8882   -1.0623    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3332   -2.4424    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.5610    2.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6058   -4.1944    2.7992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1580   -0.3605    2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.8396    3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.0779    3.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0696    0.1897    3.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.9606   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1416   -1.2373   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.8146   -3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.3641   -3.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4417   -0.0323   -3.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.6828   -3.6139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8097    2.6810   -4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.4211   -1.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1447    0.5054   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    2.7919   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2760    1.2203   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    5.6705   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    5.0295   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    4.2340   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    2.2661   -4.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2048    3.4992   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.5218    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9448    0.0785    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -0.9882    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3091    1.6918    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.1012    4.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.5231    3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.1931    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.7314   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.6649   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -2.2950   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5765   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -1.6650   -3.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.0684   -4.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.4298   -4.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    3.0000   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    3.5731   -4.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    2.2424   -4.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.3812   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.3764   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.5772   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0
 11 13  1  0
 11 35  1  0
  7  5  1  0
 23 24  1  0
 22 21  1  0
 11 10  1  0
 31 33  1  0
 33  8  1  0
  8 10  1  1
 35 28  1  0
 21 19  1  0
 26 24  1  0
 26 19  1  0
  5  3  1  0
  3  2  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 35  1  0
  2  9  1  0
 24 25  2  0
 23 22  2  0
  3  4  1  0
 26 14  1  0
  2  1  1  0
 19 17  1  0
  5  6  2  0
 17 16  1  0
 26 27  1  1
 16 15  1  0
 11 12  1  1
 14 15  1  0
 31 32  1  6
 35 36  1  6
  8  7  1  0
 33 34  1  0
  8  9  1  0
 17 18  1  0
 14 13  1  0
 19 20  1  1
  9 43  1  0
  9 44  1  0
 23 57  1  0
 22 56  1  0
 21 54  1  0
 21 55  1  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
 14 48  1  6
 15 49  1  1
 13 46  1  0
 13 47  1  0
 33 67  1  6
 28 61  1  6
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 12 45  1  0
 32 66  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 20 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₇ClO₇

Average Mass

521.0500 Da

Monoisotopic Mass

520.22278 Da

IUPAC Name

(1R,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethyl-3',6'-dihydro-14-oxaspiro[pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosane-15,2'-pyra]-7-ene-6',9-dione

Traditional Name

(1R,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethyl-3'H-14-oxaspiro[pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosane-15,2'-pyra]-7-ene-6',9-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])C([H])([H])[C@]3([H])[C@]4([H])C([H])([H])[C@]([H])(Cl)[C@]5(O[H])C([H])([H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@](O[H])(O[C@@]4(OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@]23C([H])([H])[H]

InChI Identifier

InChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17-,18+,19-,20-,23-,24-,25+,26+,27+,28-/m0/s1

InChI Key

FDDHXZCTRDPLMO-XKYYYQNGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Jaborosa rotacea	JEOL database	Nicotra, V. E., et al, J. Nat. Prod. 69, 783 (2006)

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	2.32	ALOGPS
logP	4.06	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	53.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Nicotra, V. E., et al. (2006). Nicotra, V. E., et al, J. Nat. Prod. 69, 783 (2006) . J. Nat. Prod..

Showing NP-Card for jaborosalactone 29 (NP0032165)

MOL for NP0032165 (jaborosalactone 29)

3D MOL for NP0032165 (jaborosalactone 29)

3D SDF for NP0032165 (jaborosalactone 29)

3D-SDF for NP0032165 (jaborosalactone 29)

PDB for NP0032165 (jaborosalactone 29)

3D PDB for NP0032165 (jaborosalactone 29)

SMILES for NP0032165 (jaborosalactone 29)

INCHI for NP0032165 (jaborosalactone 29)

Structure for NP0032165 (jaborosalactone 29)

3D Structure for NP0032165 (jaborosalactone 29)