NP-MRD: Showing NP-Card for Lambertellol C (NP0005840)

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Record Information

Version

2.0

Created at

2020-12-09 02:59:04 UTC

Updated at

2021-07-15 16:53:07 UTC

NP-MRD ID

NP0005840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lambertellol C

Provided By

NPAtlas

Description

Lambertellol C is found in Lambertella. Lambertellol C was first documented in 2005 (PMID: 15863322). Based on a literature review very few articles have been published on Lambertellol C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 29 31  0  0  0  0            999 V2000
    4.5787   -0.1740    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.1630    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.7640    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.4791   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1324   -1.7199   -0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3258   -1.4978   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4871   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.2521   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.0425   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.8268   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    1.2887   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.2066    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.9059    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.6673    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3102    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.6677    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3402   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.5540   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.2536   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.8301    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8761    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.4417   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3713    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.9470   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.5996    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.7110   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    1.5049   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.1671    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.5717    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18  2  1  0  0  0  0
 15  4  1  0  0  0  0
 14  8  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.5787   -0.1740    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.1630    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.7640    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.4791   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1324   -1.7199   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.4978   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4871   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.2521   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.0425   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.8268   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    1.2887   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.2066    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.9059    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.6673    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3102    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.6677    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3402   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.5540   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.2536   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.8301    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8761    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.4417   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3713    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.9470   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.5996    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.7110   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    1.5049   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.1671    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.5717    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  6
 17 18  1  0
 18 19  2  0
 18  2  1  0
 15  4  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END


  Mrv1652306242118233D          

 29 31  0  0  0  0            999 V2000
    4.5787   -0.1740    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.1630    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.7640    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.4791   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1324   -1.7199   -0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3258   -1.4978   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4871   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.2521   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.0425   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.8268   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    1.2887   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.2066    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.9059    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.6673    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3102    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.6677    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3402   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.5540   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.2536   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.8301    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8761    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.4417   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3713    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.9470   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.5996    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.7110   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    1.5049   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.1671    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.5717    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18  2  1  0  0  0  0
 15  4  1  0  0  0  0
 14  8  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])([H])[C@@]3(OC(=O)C(=C3[H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c1-7-5-14(19-13(7)18)6-10(16)11-8(12(14)17)3-2-4-9(11)15/h2-5,15H,6H2,1H3/t14-/m1/s1

> <INCHI_KEY>
BGOVNUCHPNGGIE-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.229

> <EXACT_MASS>
258.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.951621887578188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5'-hydroxy-4-methyl-3',4'-dihydro-1'H,5H-spiro[furan-2,2'-naphthalene]-1',4',5-trione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.294726610333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.639263798578067

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169246507902756

> <JCHEM_PKA_STRONGEST_BASIC>
-5.632085478503282

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
65.74020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5'-hydroxy-4-methyl-3'H-spiro[furan-2,2'-naphthalene]-1',4',5-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.5787   -0.1740    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.1630    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.7640    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.4791   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1324   -1.7199   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.4978   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4871   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.2521   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.0425   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.8268   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    1.2887   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.2066    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.9059    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.6673    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3102    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.6677    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3402   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.5540   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.2536   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.8301    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8761    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.4417   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3713    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.9470   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.5996    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.7110   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    1.5049   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.1671    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.5717    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  6
 17 18  1  0
 18 19  2  0
 18  2  1  0
 15  4  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  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       4.579  -0.174   0.378  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.111  -0.163   0.020  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126  -0.764   0.638  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.874  -0.479  -0.056  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.132  -1.720  -0.481  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.326  -1.498  -0.555  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.018  -2.487  -0.901  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.013  -0.252  -0.264  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.290   0.043  -0.681  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.034  -0.827  -1.431  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.813   1.289  -0.305  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.124   2.207   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.845   1.906   0.856  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.313   0.667   0.487  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.035   0.310   0.913  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.438   0.668   2.047  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.212   0.340  -1.133  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.565   0.554  -1.119  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.236   1.254  -1.949  0.00  0.00           O+0
HETATM   20  H   UNK     0       4.864   0.830   0.732  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.751  -0.876   1.223  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.122  -0.442  -0.527  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.290  -1.371   1.533  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.467  -1.947  -1.534  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.366  -2.600   0.156  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.825  -1.711  -1.782  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.814   1.505  -0.639  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.528   3.167   0.732  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.227   2.572   1.456  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   18                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   17   15                                             
CONECT    5    4    6   24   25                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   26                                                       
CONECT   11    9   12   27                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   16    4                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19    2                                                  
CONECT   19   18                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    3                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

RDKit          3D

29 31  0  0  0  0  0  0  0  0999 V2000
    4.5787   -0.1740    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.1630    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.7640    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.4791   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1324   -1.7199   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.4978   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4871   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.2521   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.0425   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.8268   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    1.2887   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.2066    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.9059    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.6673    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3102    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.6677    2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3402   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.5540   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.2536   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.8301    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8761    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.4417   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.3713    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.9470   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.5996    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.7110   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    1.5049   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    3.1671    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.5717    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  6
 17 18  1  0
 18 19  2  0
 18  2  1  0
 15  4  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₄H₁₀O₅

Average Mass

258.2290 Da

Monoisotopic Mass

258.05282 Da

IUPAC Name

(2S)-5'-hydroxy-4-methyl-3',4'-dihydro-1'H,5H-spiro[furan-2,2'-naphthalene]-1',4',5-trione

Traditional Name

(2S)-5'-hydroxy-4-methyl-3'H-spiro[furan-2,2'-naphthalene]-1',4',5-trione

CAS Registry Number

Not Available

SMILES

CC1=CC2(CC(=O)C3=C(C=CC=C3O)C2=O)OC1=O

InChI Identifier

InChI=1S/C14H10O5/c1-7-5-14(19-13(7)18)6-10(16)11-8(12(14)17)3-2-4-9(11)15/h2-5,15H,6H2,1H3

InChI Key

BGOVNUCHPNGGIE-UHFFFAOYSA-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
Lambertella	NPAtlas	15863322

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-acyloxy ketone
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.02	ALOGPS
logP	2.29	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.74 m³·mol⁻¹	ChemAxon
Polarizability	24.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007169

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28282643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585111

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Murakami T, Sasaki A, Fukushi E, Kawabata J, Hashimoto M, Okuno T: Lambertellol C, a labile and novel biosynthetic congener of lambertellols A and B. Bioorg Med Chem Lett. 2005 May 16;15(10):2587-90. doi: 10.1016/j.bmcl.2005.03.036. [PubMed:15863322 ]

Showing NP-Card for Lambertellol C (NP0005840)

MOL for NP0005840 (Lambertellol C)

3D MOL for NP0005840 (Lambertellol C)

3D SDF for NP0005840 (Lambertellol C)

3D-SDF for NP0005840 (Lambertellol C)

PDB for NP0005840 (Lambertellol C)

3D PDB for NP0005840 (Lambertellol C)

SMILES for NP0005840 (Lambertellol C)

INCHI for NP0005840 (Lambertellol C)

Structure for NP0005840 (Lambertellol C)

3D Structure for NP0005840 (Lambertellol C)