NP-MRD: Showing NP-Card for Obscurolide-D2 (NP0004763)

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Record Information

Version

2.0

Created at

2020-12-09 02:11:04 UTC

Updated at

2021-07-15 16:50:06 UTC

NP-MRD ID

NP0004763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Obscurolide-D2

Provided By

NPAtlas

Description

Obscurolide-D2 is found in Streptomyces. Based on a literature review very few articles have been published on 4-{[5-oxo-2-(3-oxobutyl)oxolan-3-yl]amino}benzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118093D          

 37 38  0  0  0  0            999 V2000
   -3.7748    2.6132    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4408    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3762   -0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.3818    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7663   -0.6841   -0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7887   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404   -2.7361   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.0822   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -3.7034   -3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.5608   -1.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3627   -1.2403   -0.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2433   -0.7131    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -0.0709    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.1854   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.7974   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1862    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    1.8412    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.2024    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.9385    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.3262    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.3475    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    3.4276    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    2.9467    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8093    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -0.0559    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.0786   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.2554   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -2.2408    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -3.1588   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4119   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.5867   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.7772    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0848   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.9939   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    2.0219   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2536    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.1401    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11  6  1  0  0  0  0
 20 13  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  1  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.7748    2.6132    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4408    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3762   -0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.3818    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.6841   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7887   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404   -2.7361   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.0822   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -3.7034   -3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.5608   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -1.2403   -0.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2433   -0.7131    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -0.0709    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.1854   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.7974   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1862    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    1.8412    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.2024    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.9385    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.3262    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.3475    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    3.4276    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    2.9467    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8093    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -0.0559    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.0786   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.2554   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -2.2408    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -3.1588   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4119   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.5867   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.7772    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0848   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.9939   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    2.0219   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2536    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.1401    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 11  6  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
M  END


  Mrv1652306242118093D          

 37 38  0  0  0  0            999 V2000
   -3.7748    2.6132    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4408    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3762   -0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.3818    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7663   -0.6841   -0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7887   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404   -2.7361   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.0822   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -3.7034   -3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.5608   -1.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3627   -1.2403   -0.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2433   -0.7131    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -0.0709    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.1854   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.7974   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1862    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    1.8412    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.2024    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.9385    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.3262    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.3475    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    3.4276    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    2.9467    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8093    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -0.0559    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.0786   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.2554   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -2.2408    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -3.1588   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4119   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.5867   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.7772    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0848   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.9939   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    2.0219   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2536    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.1401    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11  6  1  0  0  0  0
 20 13  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  1  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1=C([H])C([H])=C(C([H])=O)C([H])=C1[H])[C@@]1([H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h3-6,9,13-14,16H,2,7-8H2,1H3/t13-,14+/m0/s1

> <INCHI_KEY>
FOCFNVJDEWZINJ-UHFFFAOYSA-N

> <FORMULA>
C15H17NO4

> <MOLECULAR_WEIGHT>
275.304

> <EXACT_MASS>
275.115758031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.93375553930842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2R,3S)-5-oxo-2-(3-oxobutyl)oxolan-3-yl]amino}benzaldehyde

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.3007083576666671

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.747188340907698

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.71951651030532

> <JCHEM_PKA_STRONGEST_BASIC>
2.6056551997643296

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
74.85040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R,3S)-5-oxo-2-(3-oxobutyl)oxolan-3-yl]amino}benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.7748    2.6132    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4408    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3762   -0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.3818    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.6841   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7887   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404   -2.7361   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.0822   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -3.7034   -3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.5608   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -1.2403   -0.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2433   -0.7131    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -0.0709    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.1854   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.7974   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1862    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    1.8412    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.2024    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.9385    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.3262    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.3475    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    3.4276    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    2.9467    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8093    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -0.0559    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.0786   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.2554   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -2.2408    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -3.1588   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4119   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.5867   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.7772    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0848   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.9939   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    2.0219   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2536    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.1401    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 11  6  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  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      -3.775   2.613   1.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.658   1.441   0.109  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.408   1.376  -0.852  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.656   0.382   0.386  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.766  -0.684  -0.685  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.756  -1.789  -0.439  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.940  -2.736  -1.495  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.713  -3.082  -2.043  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.438  -3.703  -3.102  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.315  -2.561  -1.107  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.363  -1.240  -0.694  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.243  -0.713   0.483  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.507  -0.071   0.384  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.102   0.185  -0.836  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.325   0.797  -0.951  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.015   1.186   0.178  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.322   1.841   0.083  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.966   2.202   1.094  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.436   0.939   1.402  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.214   0.326   1.506  0.00  0.00           C+0
HETATM   21  H   UNK     0      -3.409   2.348   2.028  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.116   3.428   0.586  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.828   2.947   1.007  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.621   0.809   0.315  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.747  -0.056   1.397  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.798  -1.079  -0.759  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.525  -0.255  -1.675  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.864  -2.241   0.555  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.340  -3.159  -0.158  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.293  -2.412  -1.543  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.419  -0.587  -1.560  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.202  -0.777   1.424  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.618  -0.085  -1.777  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.785   0.994  -1.926  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.750   2.022  -0.889  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.997   1.254   2.296  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.775   0.140   2.474  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   11   28                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   29   30                                             
CONECT   11   10   12    6   31                                             
CONECT   12   11   13   32                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17                                                            
CONECT   19   16   20   36                                                  
CONECT   20   19   13   37                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   17                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

RDKit          3D

37 38  0  0  0  0  0  0  0  0999 V2000
   -3.7748    2.6132    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4408    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.3762   -0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.3818    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.6841   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7887   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404   -2.7361   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -3.0822   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -3.7034   -3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.5608   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -1.2403   -0.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2433   -0.7131    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -0.0709    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.1854   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.7974   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1862    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    1.8412    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.2024    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.9385    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.3262    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.3475    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    3.4276    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    2.9467    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8093    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -0.0559    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.0786   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.2554   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -2.2408    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -3.1588   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.4119   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.5867   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.7772    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.0848   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.9939   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    2.0219   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2536    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.1401    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 11  6  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇NO₄

Average Mass

275.3040 Da

Monoisotopic Mass

275.11576 Da

IUPAC Name

4-{[(2R,3S)-5-oxo-2-(3-oxobutyl)oxolan-3-yl]amino}benzaldehyde

Traditional Name

4-{[(2R,3S)-5-oxo-2-(3-oxobutyl)oxolan-3-yl]amino}benzaldehyde

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1OC(=O)CC1NC1=CC=C(C=O)C=C1

InChI Identifier

InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h3-6,9,13-14,16H,2,7-8H2,1H3

InChI Key

FOCFNVJDEWZINJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	1325435

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzaldehyde
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Aryl-aldehyde
Secondary aliphatic/aromatic amine
Gamma butyrolactone
Oxolane
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.28	ALOGPS
logP	1.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	17.72	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.85 m³·mol⁻¹	ChemAxon
Polarizability	28.93 Å³	ChemAxon
Number of Rings	2	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

NPA006514

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29814122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101656831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Obscurolide-D2 (NP0004763)

MOL for NP0004763 (Obscurolide-D2)

3D MOL for NP0004763 (Obscurolide-D2)

3D SDF for NP0004763 (Obscurolide-D2)

3D-SDF for NP0004763 (Obscurolide-D2)

PDB for NP0004763 (Obscurolide-D2)

3D PDB for NP0004763 (Obscurolide-D2)

SMILES for NP0004763 (Obscurolide-D2)

INCHI for NP0004763 (Obscurolide-D2)

Structure for NP0004763 (Obscurolide-D2)

3D Structure for NP0004763 (Obscurolide-D2)