NP-MRD: Showing NP-Card for Sterelactone A (NP0008221)

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Record Information

Version

2.0

Created at

2020-12-09 05:52:08 UTC

Updated at

2021-07-15 16:59:47 UTC

NP-MRD ID

NP0008221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sterelactone A

Provided By

NPAtlas

Description

Sterelactone A belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Sterelactone A is found in Stereum. Based on a literature review very few articles have been published on Sterelactone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106083D          

 47 50  0  0  0  0            999 V2000
    6.3101    1.1164    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.6292   -0.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8783    0.5509    0.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7207    0.0564   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2205   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.1246    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5861   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9130    0.0287   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.1381    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.2457    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1830    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    1.3509    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5090    1.8839   -1.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7753    0.5300   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1587   -0.7108   -1.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8484   -1.0213   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2062   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -2.0390    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0130   -2.9837   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.2259    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.3612    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.5338   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    1.3551    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.7641    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3838    1.1078    2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.6078    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.2719    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    1.8824   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.3495   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.3492   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.1226    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.5561    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.7273   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    3.1908    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    2.6730   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    2.0562   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.5661   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -1.5433   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3312   -2.5324   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -3.1682    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9363   -2.0632    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.4253    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -3.1919    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    2.8700    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    1.7416    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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 18  7  1  0  0  0  0
 16  8  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  7 33  1  6  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 24 46  1  1  0  0  0
 25 47  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    6.3101    1.1164    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.6292   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5509    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.0564   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2205   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.1246    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5861   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4990    1.1381    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1587   -0.7108   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -1.0213   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2062   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -2.0390    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0130   -2.9837   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.2259    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.3612    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.5338   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    1.3551    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.7641    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3838    1.1078    2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.6078    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.2719    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    1.8824   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.3495   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.3492   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.1226    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.5561    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.7273   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2769    2.6730   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    2.0562   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242106083D          

 47 50  0  0  0  0            999 V2000
    6.3101    1.1164    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.6292   -0.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8783    0.5509    0.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7207    0.0564   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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  3 31  1  0  0  0  0
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  7 33  1  6  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 24 46  1  1  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC(=O)[C@@]23C([H])([H])[C@@]12C(C([H])=O)=C1C(=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-4-5-12(21)24-14-13-10(6-17(14,2)3)7-18-9-19(18,11(13)8-20)16(23)25-15(18)22/h6,8,14,16,23H,4-5,7,9H2,1-3H3/t14-,16-,18-,19-/m1/s1

> <INCHI_KEY>
YUHHFGZKLBFAJS-YCEFEEMOSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.628399176682265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,9S,12R)-2-formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]trideca-2,6-dien-4-yl butanoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.262970622666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.694088205491502

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2448058189180164

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
87.71419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,9S,12R)-2-formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]trideca-2,6-dien-4-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    6.3101    1.1164    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.6292   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5509    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.0564   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2205   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.1246    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5861   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9130    0.0287   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.1381    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.2457    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1830    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    1.3509    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5090    1.8839   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.5300   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1587   -0.7108   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -1.0213   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2062   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -2.0390    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0130   -2.9837   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.2259    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.3612    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.5338   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    1.3551    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.7641    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3838    1.1078    2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.6078    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.2719    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    1.8824   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.3495   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.3492   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.1226    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.5561    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.7273   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    3.1908    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    2.6730   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    2.0562   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.5661   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -1.5433   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -3.1742   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.5324   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -3.1682    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -3.9850   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.0632    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.4253    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -3.1919    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    2.8700    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    1.7416    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12  9  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 14 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 18  7  1  0
 16  8  1  0
 14 12  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  6
 10 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 24 46  1  1
 25 47  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       6.310   1.116   0.415  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.078   0.629  -0.265  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.878   0.551   0.650  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.721   0.056  -0.136  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.836  -0.221  -1.356  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.449  -0.125   0.444  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.402  -0.586  -0.323  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.913   0.029  -0.208  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.499   1.138   0.156  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.703   2.246   0.638  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.524   2.183   0.715  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.965   1.351   0.119  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.509   1.884  -1.215  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.775   0.530  -0.735  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.159  -0.711  -1.291  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.848  -1.021  -0.706  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.296  -2.206  -0.540  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.038  -2.039   0.074  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.013  -2.984  -0.561  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.058  -2.226   1.561  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.050   0.361   0.035  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.892  -0.534  -0.203  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.066   1.355   0.995  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.735   1.764   1.320  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.384   1.108   2.473  0.00  0.00           O+0
HETATM   26  H   UNK     0       6.123   1.608   1.391  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.027   0.272   0.520  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.834   1.882  -0.210  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.810   1.349  -1.079  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.210  -0.349  -0.770  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.095  -0.123   1.514  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.676   1.556   1.093  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.747  -0.727  -1.394  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.150   3.191   0.956  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.277   2.673  -1.186  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.754   2.056  -2.017  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.058  -0.566  -2.401  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.845  -1.543  -1.146  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.707  -3.174  -0.793  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.331  -2.532  -1.542  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.918  -3.168   0.032  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.553  -3.985  -0.777  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.936  -2.063   2.038  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.737  -1.425   1.974  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.518  -3.192   1.878  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.791   2.870   1.456  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.571   1.742   3.234  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   18   33                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14   24                                             
CONECT   13   12   14   35   36                                             
CONECT   14   13   15   21   12                                             
CONECT   15   14   16   37   38                                             
CONECT   16   15   17    8                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19   20    7                                             
CONECT   19   18   40   41   42                                             
CONECT   20   18   43   44   45                                             
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   12   46                                             
CONECT   25   24   47                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
    6.3101    1.1164    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.6292   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5509    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.0564   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2205   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.1246    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5861   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9130    0.0287   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.1381    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.2457    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1830    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    1.3509    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5090    1.8839   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.5300   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1587   -0.7108   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -1.0213   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2062   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -2.0390    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0130   -2.9837   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.2259    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.3612    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.5338   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    1.3551    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.7641    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3838    1.1078    2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.6078    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.2719    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    1.8824   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    1.3495   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.3492   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.1226    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.5561    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.7273   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    3.1908    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    2.6730   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    2.0562   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.5661   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -1.5433   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -3.1742   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.5324   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -3.1682    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -3.9850   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.0632    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.4253    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -3.1919    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    2.8700    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    1.7416    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12  9  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 14 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 18  7  1  0
 16  8  1  0
 14 12  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  6
 10 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 24 46  1  1
 25 47  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1S,4S,9S,12R)-2-Formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0,.0,]trideca-2,6-dien-4-yl butanoic acid	Generator

Chemical Formula

C₁₉H₂₂O₆

Average Mass

346.3790 Da

Monoisotopic Mass

346.14164 Da

IUPAC Name

(1S,4S,9S,12R)-2-formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]trideca-2,6-dien-4-yl butanoate

Traditional Name

(1S,4S,9S,12R)-2-formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]trideca-2,6-dien-4-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@@H]1C2=C(C=O)[C@@]34C[C@]3(CC2=CC1(C)C)C(=O)O[C@H]4O

InChI Identifier

InChI=1S/C19H22O6/c1-4-5-12(21)24-14-13-10(6-17(14,2)3)7-18-9-19(18,11(13)8-20)16(23)25-15(18)22/h6,8,14,16,23H,4-5,7,9H2,1-3H3/t14-,16-,18-,19-/m1/s1

InChI Key

YUHHFGZKLBFAJS-YCEFEEMOSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Stereum	NPAtlas	19160524

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Fatty acid ester
Delta_valerolactone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Oxane
Oxolane
Carboxylic acid ester
Hemiacetal
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.62	ALOGPS
logP	1.26	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.71 m³·mol⁻¹	ChemAxon
Polarizability	35.63 Å³	ChemAxon
Number of Rings	4	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

NPA002507

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25112173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sterelactone A (NP0008221)

MOL for NP0008221 (Sterelactone A)

3D MOL for NP0008221 (Sterelactone A)

3D SDF for NP0008221 (Sterelactone A)

3D-SDF for NP0008221 (Sterelactone A)

PDB for NP0008221 (Sterelactone A)

3D PDB for NP0008221 (Sterelactone A)

SMILES for NP0008221 (Sterelactone A)

INCHI for NP0008221 (Sterelactone A)

Structure for NP0008221 (Sterelactone A)

3D Structure for NP0008221 (Sterelactone A)