NP-MRD: Showing NP-Card for Stagonolide J (NP0001540)

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Record Information

Version

2.0

Created at

2020-09-10 17:37:01 UTC

Updated at

2025-02-11 15:39:43 UTC

NP-MRD ID

NP0001540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stagonolide J

Provided By

NPAtlas

Description

Isobutane, also known as (CH3)2ch-CH3 or E943B, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Isobutane is a drug. Stagonolide J is found in Stagonospora. Stagonolide J was first documented in 2014 (PMID: 24179026). Based on a literature review a small amount of articles have been published on Isobutane (PMID: 24464945) (PMID: 33958408).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 36 36  0  0  0  0            999 V2000
    4.5665    0.3504    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.0830   -0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1689    0.5165    0.8245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7453    0.0938    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6465   -1.2880    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.1018    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.9821    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.9902    0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5555   -1.0531    1.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3513   -0.0626    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1471   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.4560   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.2716   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1765    2.5795   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.7191   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.7567   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -0.1384   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    1.4540    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.0496    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    0.3039   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -1.1765   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.6184    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.1055    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.6116    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.7877   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -3.0090    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.4488    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6080    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.3261    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.9694    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.7380   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.3577   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.3115    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.6968   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.0477   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    1.7661   -2.1991 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
  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  4  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  1  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  1  0  0  0
 14 34  1  0  0  0  0
 15 35  1  6  0  0  0
 16 36  1  0  0  0  0
M  END

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.5665    0.3504    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.0830   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.5165    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.0938    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6465   -1.2880    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.1018    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.9821    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.9902    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.0531    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.0626    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1471   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.4560   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.2716   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1765    2.5795   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.7191   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.7567   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -0.1384   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    1.4540    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.0496    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    0.3039   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -1.1765   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.6184    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.1055    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.6116    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.7877   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -3.0090    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.4488    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6080    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.3261    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.9694    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.7380   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.3577   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.3115    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.6968   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.0477   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    1.7661   -2.1991 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  1
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  1
 14 34  1  0
 15 35  1  6
 16 36  1  0
M  END


  Mrv1652306242117433D          

 36 36  0  0  0  0            999 V2000
    4.5665    0.3504    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.0830   -0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1689    0.5165    0.8245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7453    0.0938    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6465   -1.2880    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.1018    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.9821    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.9902    0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5555   -1.0531    1.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3513   -0.0626    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1471   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.4560   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.2716   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1765    2.5795   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.7191   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.7567   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -0.1384   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    1.4540    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.0496    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    0.3039   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -1.1765   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.6184    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.1055    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.6116    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.7877   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -3.0090    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.4488    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6080    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.3261    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.9694    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.7380   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.3577   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.3115    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.6968   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.0477   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    1.7661   -2.1991 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
  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  4  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  1  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  1  0  0  0
 14 34  1  0  0  0  0
 15 35  1  6  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4-/t9-,10-,12+/m0/s1

> <INCHI_KEY>
NNPPMTNAJDCUHE-UHFFFAOYSA-N

> <FORMULA>
C4H10

> <MOLECULAR_WEIGHT>
58.1222

> <EXACT_MASS>
58.07825032

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39637883108481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S,9R,10S)-8,9-dihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.4002393046666668

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.690623662666212

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.049778828883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.341307682362566

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.542500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9R,10S)-8,9-dihydroxy-10-propyl-3,4,5,8,9,10-hexahydrooxecin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.5665    0.3504    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.0830   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.5165    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.0938    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6465   -1.2880    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.1018    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.9821    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.9902    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.0531    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.0626    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1471   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.4560   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.2716   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1765    2.5795   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.7191   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.7567   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -0.1384   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    1.4540    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.0496    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    0.3039   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -1.1765   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.6184    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.1055    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.6116    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.7877   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -3.0090    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.4488    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6080    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.3261    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.9694    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.7380   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.3577   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.3115    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.6968   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.0477   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    1.7661   -2.1991 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  1
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  1
 14 34  1  0
 15 35  1  6
 16 36  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       4.566   0.350   0.263  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.172  -0.083  -0.133  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.169   0.517   0.825  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.745   0.094   0.447  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.647  -1.288   0.493  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.320  -2.102   0.984  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.080  -2.982   1.851  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.723  -1.990   0.513  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.555  -1.053   1.323  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.351  -0.063   0.481  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.056  -0.147  -0.949  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.036   0.456  -1.549  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.124   1.272  -0.743  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.177   2.579  -1.226  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.307   0.719  -0.861  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.181   1.757  -1.203  0.00  0.00           O+0
HETATM   17  H   UNK     0       5.315  -0.138  -0.379  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.598   1.454   0.151  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.719   0.050   1.332  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.997   0.304  -1.157  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.141  -1.177  -0.107  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.240   1.618   0.834  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.343   0.106   1.842  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.111   0.612   1.228  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.768  -1.788  -0.592  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.213  -3.009   0.591  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.892  -0.449   2.009  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.227  -1.608   2.035  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.422  -0.326   0.628  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.265   0.969   0.897  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.696  -0.738  -1.594  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.871   0.358  -2.596  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.340   1.312   0.324  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.793   2.697  -2.108  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.367  -0.048  -1.657  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.291   1.766  -2.199  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   20   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   15   24                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25   26                                             
CONECT    9    8   10   27   28                                             
CONECT   10    9   11   29   30                                             
CONECT   11   10   12   31                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   15   33                                             
CONECT   14   13   34                                                       
CONECT   15   13   16    4   35                                             
CONECT   16   15   36                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

RDKit          3D

36 36  0  0  0  0  0  0  0  0999 V2000
    4.5665    0.3504    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.0830   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.5165    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.0938    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6465   -1.2880    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.1018    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.9821    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.9902    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.0531    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.0626    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1471   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.4560   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.2716   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1765    2.5795   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.7191   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.7567   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -0.1384   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    1.4540    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.0496    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    0.3039   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -1.1765   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.6184    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.1055    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.6116    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.7877   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -3.0090    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.4488    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6080    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.3261    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.9694    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.7380   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.3577   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.3115    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.6968   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.0477   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    1.7661   -2.1991 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  1
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  1
 14 34  1  0
 15 35  1  6
 16 36  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(CH3)2ch-CH3	ChEBI
e943b	ChEBI
R-600a	ChEBI
Isobutanes	MeSH
Butanes	MeSH

Chemical Formula

C₄H₁₀

Average Mass

58.1222 Da

Monoisotopic Mass

58.07825 Da

IUPAC Name

(8S,9R,10S)-8,9-dihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one

Traditional Name

(8S,9R,10S)-8,9-dihydroxy-10-propyl-3,4,5,8,9,10-hexahydrooxecin-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4-/t9-,10-,12+/m0/s1

InChI Key

NNPPMTNAJDCUHE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz, CDCL3, simulated)	jvansant@sfu.ca	Not Available	Not Available	2020-09-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	CannabisDB	Not Available
Catha edulis	KNApSAcK Database	22123792
Stagonospora	NPAtlas	31670962

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:30363 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	-10.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	48.8 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	2.760	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	1.07	ALOGPS
logP	1.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.54 m³·mol⁻¹	ChemAxon
Polarizability	24.4 Å³	ChemAxon
Number of Rings	1	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

NPA026336

HMDB ID

HMDB0253605

DrugBank ID

DBMET01512

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000755

KNApSAcK ID

C00013116

Chemspider ID

6120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isobutane

METLIN ID

Not Available

PubChem Compound

6360

PDB ID

Not Available

ChEBI ID

30363

Good Scents ID

rw1179231

References

General References

McKee RH, Herron D, Saperstein M, Podhasky P, Hoffman GM, Roberts L: The toxicological properties of petroleum gases. Int J Toxicol. 2014 Jan-Feb;33(1 Suppl):28S-51S. doi: 10.1177/1091581813504225. Epub 2013 Oct 31. [PubMed:24179026 ]
Dathar GK, Tsai YT, Gierszal K, Xu Y, Liang C, Rondinone AJ, Overbury SH, Schwartz V: Identifying active functionalities on few-layered graphene catalysts for oxidative dehydrogenation of isobutane. ChemSusChem. 2014 Feb;7(2):483-91. doi: 10.1002/cssc.201301006. Epub 2014 Jan 24. [PubMed:24464945 ]
Chen W, Faulkner N, Smith C, Fruchte M, Hyman M: Draft Genome Sequences of Four Aerobic Isobutane-Metabolizing Bacteria. Microbiol Resour Announc. 2021 May 6;10(18). pii: 10/18/e01381-20. doi: 10.1128/MRA.01381-20. [PubMed:33958408 ]

Showing NP-Card for Stagonolide J (NP0001540)

MOL for NP0001540 (Stagonolide J)

3D MOL for NP0001540 (Stagonolide J)

3D SDF for NP0001540 (Stagonolide J)

3D-SDF for NP0001540 (Stagonolide J)

PDB for NP0001540 (Stagonolide J)

3D PDB for NP0001540 (Stagonolide J)

SMILES for NP0001540 (Stagonolide J)

INCHI for NP0001540 (Stagonolide J)

Structure for NP0001540 (Stagonolide J)

3D Structure for NP0001540 (Stagonolide J)