NP-MRD: Showing NP-Card for Musutakic acid A (NP0025669)

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Record Information

Version

2.0

Created at

2021-06-19 17:44:08 UTC

Updated at

2021-06-29 23:50:45 UTC

NP-MRD ID

NP0025669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Musutakic acid A

Provided By

JEOL Database JEOL Logo

Description

Musutakic acid A is found in Laetiporus sulphureus var. miniatus and Laetiporus sulphureus var.miniatus . Musutakic acid A was first documented in 2001 (Yoshikawa, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

 30 29  0  0  0  0            999 V2000
    1.9298    0.5156   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.4119   -2.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3764    0.6157   -1.8377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546    1.5250   -1.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7335    0.7578   -0.8703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4246    0.2232    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.2156    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.7579    2.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0680   -2.1736    2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.5409    3.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4782   -1.5646    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.6216    4.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.0613    5.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.3733    5.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0255   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.2596   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.1049   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.1942   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.9114   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.1118   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1655   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    2.0371   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.3029   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.4357   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.0560   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3099    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -2.2812    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4358    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.3122    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.7133    4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  3  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
  8 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 10 28  1  0  0  0  0
 14 30  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  9 27  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.9298    0.5156   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.4119   -2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.6157   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.5250   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.7578   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.2232    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.2156    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.7579    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.1736    2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.5409    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.5646    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.6216    4.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.0613    5.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.3733    5.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0255   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.2596   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.1049   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.1942   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.9114   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.1118   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1655   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    2.0371   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.3029   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.4357   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.0560   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3099    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -2.2812    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4358    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.3122    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.7133    4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  8 10  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 10 12  1  0
  8  9  1  0
  6  7  3  0
 10 11  1  0
 12 14  1  0
 12 13  2  0
  8 26  1  0
  5 24  1  0
  5 25  1  0
 10 28  1  0
 14 30  1  0
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
  2 18  1  0
  2 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 27  1  0
 11 29  1  0
M  END


  Mrv1652306192119443D          

 30 29  0  0  0  0            999 V2000
    1.9298    0.5156   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.4119   -2.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3764    0.6157   -1.8377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546    1.5250   -1.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7335    0.7578   -0.8703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4246    0.2232    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.2156    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.7579    2.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0680   -2.1736    2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.5409    3.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4782   -1.5646    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.6216    4.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.0613    5.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.3733    5.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0255   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.2596   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.1049   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.1942   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.9114   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.1118   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1655   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    2.0371   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.3029   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.4357   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.0560   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3099    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -2.2812    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4358    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.3122    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.7133    4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  3  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
  8 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 10 28  1  0  0  0  0
 14 30  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  9 27  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14)/t8-,9+/m1/s1

> <INCHI_KEY>
VSKXYKGCLVJSEW-BDAKNGLRSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.16656581879596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2,3-dihydroxydec-4-ynoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.3838153846666663

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.497060129713105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612758533825645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.937759084102008

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
51.5387

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2,3-dihydroxydec-4-ynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.9298    0.5156   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.4119   -2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.6157   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.5250   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.7578   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.2232    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.2156    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.7579    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.1736    2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.5409    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.5646    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.6216    4.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.0613    5.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.3733    5.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0255   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.2596   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.1049   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.1942   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.9114   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.1118   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1655   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    2.0371   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.3029   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.4357   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.0560   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3099    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -2.2812    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4358    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.3122    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.7133    4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  8 10  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 10 12  1  0
  8  9  1  0
  6  7  3  0
 10 11  1  0
 12 14  1  0
 12 13  2  0
  8 26  1  0
  5 24  1  0
  5 25  1  0
 10 28  1  0
 14 30  1  0
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
  2 18  1  0
  2 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 27  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.930   0.516  -2.850  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.757   1.412  -2.486  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.376   0.616  -1.838  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.555   1.525  -1.472  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.733   0.758  -0.870  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.425   0.223   0.465  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.160  -0.216   1.551  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.828  -0.758   2.879  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.068  -2.174   2.851  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.343  -0.541   3.208  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.478  -1.565   2.592  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.132  -0.622   4.715  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.818  -0.061   5.556  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.957  -1.373   5.026  0.00  0.00           O+0
HETATM   15  H   UNK     0       2.340   0.026  -1.961  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.625  -0.260  -3.560  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.728   1.105  -3.311  0.00  0.00           H+0
HETATM   18  H   UNK     0       1.102   2.194  -1.799  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.392   1.911  -3.390  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.003   0.112  -0.941  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.717  -0.166  -2.528  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.902   2.037  -2.378  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.218   2.303  -0.775  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.591   1.436  -0.791  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.034  -0.056  -1.540  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.484  -0.310   3.633  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.011  -2.281   2.626  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.029   0.436   2.880  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.146  -2.312   2.444  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.336  -1.713   4.180  0.00  0.00           H+0
CONECT    1    2   15   16   17                                             
CONECT    2    3    1   18   19                                             
CONECT    3    4    2   20   21                                             
CONECT    4    5    3   22   23                                             
CONECT    5    6    4   24   25                                             
CONECT    6    5    7                                                       
CONECT    7    8    6                                                       
CONECT    8   10    7    9   26                                             
CONECT    9    8   27                                                       
CONECT   10    8   12   11   28                                             
CONECT   11   10   29                                                       
CONECT   12   10   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   30                                                       
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    2                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

RDKit          3D

30 29  0  0  0  0  0  0  0  0999 V2000
    1.9298    0.5156   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.4119   -2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.6157   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.5250   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.7578   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.2232    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.2156    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.7579    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.1736    2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.5409    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.5646    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.6216    4.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.0613    5.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.3733    5.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0255   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.2596   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.1049   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.1942   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.9114   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.1118   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1655   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    2.0371   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.3029   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.4357   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -0.0560   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3099    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -2.2812    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4358    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.3122    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.7133    4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  8 10  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 10 12  1  0
  8  9  1  0
  6  7  3  0
 10 11  1  0
 12 14  1  0
 12 13  2  0
  8 26  1  0
  5 24  1  0
  5 25  1  0
 10 28  1  0
 14 30  1  0
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
  2 18  1  0
  2 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 27  1  0
 11 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₄

Average Mass

200.2340 Da

Monoisotopic Mass

200.10486 Da

IUPAC Name

(2S,3R)-2,3-dihydroxydec-4-ynoic acid

Traditional Name

(2S,3R)-2,3-dihydroxydec-4-ynoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14)/t8-,9+/m1/s1

InChI Key

VSKXYKGCLVJSEW-BDAKNGLRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Laetiporus sulphureus var. miniatus	JEOL database	Yoshikawa, K., et al, Chem. Pharm. Bull. 49, 327 (2001)
Laetiporus sulphureus var.miniatus	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.14	ALOGPS
logP	1.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.54 m³·mol⁻¹	ChemAxon
Polarizability	21.17 Å³	ChemAxon
Number of Rings	0	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

Not Available

References

General References

Yoshikawa, K., et al. (2001). Yoshikawa, K., et al, Chem. Pharm. Bull. 49, 327 (2001). Chem. Pharm. Bull..

Showing NP-Card for Musutakic acid A (NP0025669)

MOL for NP0025669 (Musutakic acid A)

3D MOL for NP0025669 (Musutakic acid A)

3D SDF for NP0025669 (Musutakic acid A)

3D-SDF for NP0025669 (Musutakic acid A)

PDB for NP0025669 (Musutakic acid A)

3D PDB for NP0025669 (Musutakic acid A)

SMILES for NP0025669 (Musutakic acid A)

INCHI for NP0025669 (Musutakic acid A)

Structure for NP0025669 (Musutakic acid A)

3D Structure for NP0025669 (Musutakic acid A)