NP-MRD: Showing NP-Card for Aranorosinol B (NP0005073)

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Record Information

Version

2.0

Created at

2020-12-09 02:25:26 UTC

Updated at

2021-07-15 16:50:58 UTC

NP-MRD ID

NP0005073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aranorosinol B

Provided By

NPAtlas

Description

Aranorosinol B belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Aranorosinol B is found in Gymnoascus dankaliensis and Pseudoarachniotus roseus (HIL Y-30499). Aranorosinol B was first documented in 1992 (PMID: 1473986). Based on a literature review very few articles have been published on Aranorosinol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118163D          

 73 76  0  0  0  0            999 V2000
    9.8683   -2.3176    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -1.5085    0.1476 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4582   -0.4456   -0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6288    0.3548   -1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875    1.1437   -1.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2861    0.4649   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2141    1.4823   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7942    2.3763    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8036    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.9335   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.8175   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2340    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.2831    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.4448    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3802   -0.8627   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5833   -3.0156    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -2.3720   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 72  1  6  0  0  0
 34 73  1  6  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
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  3 40  1  0
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  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  1
 22 63  1  0
 23 64  1  1
 25 65  1  1
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  6
 34 73  1  6
M  END


  Mrv1652306242118163D          

 73 76  0  0  0  0            999 V2000
    9.8683   -2.3176    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -1.5085    0.1476 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4582   -0.4456   -0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6288    0.3548   -1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875    1.1437   -1.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2861    0.4649   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2141    1.4823   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7942    2.3763    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8036    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.9335   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.8175   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2340    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.2831    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.4448    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9599   -0.3516    0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.0764    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0446   -0.1106    1.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8171   -1.9487    0.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161   -1.7713   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -0.2962    1.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4949    1.1477    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    0.5381    1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7956    0.8905   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7199    1.9337   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3630   -0.2968   -0.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6353   -0.7898   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2815   -1.9769   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.2554    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082    1.2635   -0.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4807    1.8615   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.5030   -0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6501   -1.5837    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967   -2.7536    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   -3.1423    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -2.2228   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.0497    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -0.8627   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    0.2752    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613    1.0116   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369   -0.3299   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    1.9186   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    1.8326   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.3050    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.0614   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    2.0990   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    3.3709    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.8833    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    2.5573    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.1588    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.7595   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    2.8830   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.4294   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -0.3996    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.8959   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.2446   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.6720    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.2496    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.9522    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -3.0156    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -2.3720   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194   -0.9667    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560    0.4806    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6378    2.4127   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4132   -0.1158   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6281   -1.1508   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198   -2.8030   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3708   -1.8347   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476   -2.3337   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    1.6684   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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 33 34  1  0  0  0  0
 21 17  1  0  0  0  0
 25 23  1  0  0  0  0
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 34 19  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
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  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
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 11 53  1  0  0  0  0
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 21 62  1  1  0  0  0
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 30 71  1  0  0  0  0
 32 72  1  6  0  0  0
 34 73  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0005073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]2(C([H])([H])[C@]1([H])N([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])O[C@@]1([H])[C@](O[H])(C([H])([H])C(=O)C([H])([H])[H])[C@@]1([H])O[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H39NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,18,20-24,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+/t15-,18-,20-,21+,22+,23-,24+,25-,26-/m0/s1

> <INCHI_KEY>
YFJWRMZGLWVCSQ-CBVPCKOISA-N

> <FORMULA>
C26H39NO7

> <MOLECULAR_WEIGHT>
477.598

> <EXACT_MASS>
477.2726526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.61304939851489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6S)-N-[(1'S,2S,3'R,4S,5R,5'S,6'R,7'R)-5,6'-dihydroxy-6'-(2-oxopropyl)-4',8'-dioxaspiro[oxolane-2,2'-tricyclo[5.1.0.0^{3,5}]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5504597423333326

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.598507126185734

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.729155009875106

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1810815329899872

> <JCHEM_POLAR_SURFACE_AREA>
120.92000000000002

> <JCHEM_REFRACTIVITY>
125.68679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6S)-N-[(1'S,2S,3'R,4S,5R,5'S,6'R,7'R)-5,6'-dihydroxy-6'-(2-oxopropyl)-4',8'-dioxaspiro[oxolane-2,2'-tricyclo[5.1.0.0^{3,5}]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
    9.8683   -2.3176    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -1.5085    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582   -0.4456   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    0.3548   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    1.1437   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    0.4649   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    1.4823   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7942    2.3763    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8036    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.9335   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.8175   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2340    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.2831    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.4448    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.1548    1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.3516    0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.0764    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0446   -0.1106    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.4378    0.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1547   -1.7505    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.9487    0.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161   -1.7713   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -0.2962    1.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4949    1.1477    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    0.5381    1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.7199    1.9337   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3630   -0.2968   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6353   -0.7898   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2815   -1.9769   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.2554    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4807    1.8615   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.5030   -0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6501   -1.5837    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967   -2.7536    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   -3.1423    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -2.2228   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.0497    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -0.8627   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    0.2752    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613    1.0116   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8868    1.9186   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    1.8326   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.3050    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.0614   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    2.0990   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    3.3709    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.8833    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    2.5573    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.1588    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.7595   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    2.8830   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.4294   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -0.3996    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.8959   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.2446   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.6720    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.2496    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.9522    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -3.0156    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -2.3720   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194   -0.9667    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560    0.4806    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6378    2.4127   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4132   -0.1158   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6281   -1.1508   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198   -2.8030   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3708   -1.8347   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476   -2.3337   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    1.6684   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    0.2926   -1.2584 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 21 17  1  0
 25 23  1  0
 34 32  1  0
 34 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  1
 22 63  1  0
 23 64  1  1
 25 65  1  1
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  6
 34 73  1  6
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       9.868  -2.318   0.948  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.803  -1.508   0.148  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.458  -0.446  -0.639  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.629   0.355  -1.541  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.487   1.144  -1.081  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.286   0.465  -0.549  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.214   1.482  -0.127  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.794   2.376   0.949  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.037   0.804   0.437  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.794   0.934  -0.078  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.709   1.817  -1.262  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.678   0.234   0.530  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.435   0.283   0.124  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.645  -0.445   0.779  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.396  -1.155   1.775  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.960  -0.352   0.296  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.022  -1.076   0.951  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.045  -0.111   1.453  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.329  -0.438   0.687  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.155  -1.751   0.331  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.817  -1.949   0.021  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.516  -1.771  -1.311  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.461  -0.296   1.638  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.495   1.148   2.072  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.545   0.538   1.383  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.796   0.891  -0.043  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.720   1.934  -0.184  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.363  -0.297  -0.777  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.635  -0.790  -0.251  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.281  -1.977  -0.870  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.179  -0.255   0.680  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.508   1.264  -0.745  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.481   1.861  -0.058  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.373   0.503  -0.474  0.00  0.00           C+0
HETATM   35  H   UNK     0      10.650  -1.584   1.224  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.397  -2.754   1.853  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.253  -3.142   0.324  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.203  -2.223  -0.408  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.182  -1.050   0.962  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.380  -0.863  -1.185  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.960   0.275   0.100  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.361   1.012  -2.149  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.237  -0.330  -2.393  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.887   1.919  -0.345  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.207   1.833  -1.959  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.382  -0.305   0.189  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.810  -0.061  -1.450  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.005   2.099  -0.999  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.082   3.371   0.557  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.662   1.883   1.474  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.037   2.557   1.747  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.106   0.159   1.302  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.701   1.760  -1.695  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.901   2.883  -1.024  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.399   1.429  -2.041  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.864  -0.400   1.411  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.203   0.896  -0.740  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.151   0.245  -0.535  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.633  -1.672   1.822  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.226  -0.250   2.531  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.750   0.952   1.270  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.583  -3.016   0.283  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.806  -2.372  -1.652  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.419  -0.967   2.514  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.456   0.481   2.014  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.638   2.413  -1.029  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.413  -0.116  -1.880  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.628  -1.151  -0.687  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.220  -2.803  -0.105  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.371  -1.835  -1.037  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.748  -2.334  -1.754  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.686   1.668  -1.763  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.611   0.293  -1.258  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8    9   48                                             
CONECT    8    7   49   50   51                                             
CONECT    9    7   10   52                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   58                                                  
CONECT   17   16   18   21   59                                             
CONECT   18   17   19   60   61                                             
CONECT   19   18   20   23   34                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   17   62                                             
CONECT   22   21   63                                                       
CONECT   23   19   24   25   64                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   23   65                                             
CONECT   26   25   27   28   32                                             
CONECT   27   26   66                                                       
CONECT   28   26   29   67   68                                             
CONECT   29   28   30   31                                                  
CONECT   30   29   69   70   71                                             
CONECT   31   29                                                            
CONECT   32   26   33   34   72                                             
CONECT   33   32   34                                                       
CONECT   34   33   32   19   73                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
    9.8683   -2.3176    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -1.5085    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582   -0.4456   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    0.3548   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    1.1437   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    0.4649   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    1.4823   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7942    2.3763    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8036    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.9335   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.8175   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2340    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.2831    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.4448    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.1548    1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.3516    0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.0764    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0446   -0.1106    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.4378    0.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1547   -1.7505    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.9487    0.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161   -1.7713   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -0.2962    1.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4949    1.1477    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    0.5381    1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7956    0.8905   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7199    1.9337   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3630   -0.2968   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6353   -0.7898   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2815   -1.9769   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.2554    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082    1.2635   -0.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4807    1.8615   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.5030   -0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6501   -1.5837    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967   -2.7536    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   -3.1423    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -2.2228   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.0497    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -0.8627   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    0.2752    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613    1.0116   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369   -0.3299   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    1.9186   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    1.8326   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.3050    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.0614   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    2.0990   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    3.3709    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.8833    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    2.5573    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.1588    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.7595   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    2.8830   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.4294   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -0.3996    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.8959   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.2446   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.6720    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.2496    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.9522    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -3.0156    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -2.3720   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194   -0.9667    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560    0.4806    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6378    2.4127   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4132   -0.1158   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6281   -1.1508   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198   -2.8030   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3708   -1.8347   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476   -2.3337   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    1.6684   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    0.2926   -1.2584 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 21 17  1  0
 25 23  1  0
 34 32  1  0
 34 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 18 61  1  0
 21 62  1  1
 22 63  1  0
 23 64  1  1
 25 65  1  1
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  6
 34 73  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E)-N-[(1'r,3's,4S,5R,5'r,7's)-5,6'-Dihydroxy-6'-(2-oxopropyl)-4',8'-dioxaspiro[oxolane-2,2'-tricyclo[5.1.0.0,]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienimidate	Generator

Chemical Formula

C₂₆H₃₉NO₇

Average Mass

477.5980 Da

Monoisotopic Mass

477.27265 Da

IUPAC Name

(2E,4E,6S)-N-[(1'S,2S,3'R,4S,5R,5'S,6'R,7'R)-5,6'-dihydroxy-6'-(2-oxopropyl)-4',8'-dioxaspiro[oxolane-2,2'-tricyclo[5.1.0.0^{3,5}]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienamide

Traditional Name

(2E,4E,6S)-N-[(1'S,2S,3'R,4S,5R,5'S,6'R,7'R)-5,6'-dihydroxy-6'-(2-oxopropyl)-4',8'-dioxaspiro[oxolane-2,2'-tricyclo[5.1.0.0^{3,5}]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)\C=C(/C)\C=C\C(=O)N[C@H]1CC2(O[C@H]1O)[C@H]1O[C@H]1C(O)(CC(C)=O)[C@H]1O[C@@H]21

InChI Identifier

InChI=1S/C26H39NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,18,20-24,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+/t15?,18-,20-,21+,22+,23-,24+,25?,26?/m0/s1

InChI Key

YFJWRMZGLWVCSQ-CBVPCKOISA-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
Gymnoascus dankaliensis	NPAtlas	1473986
Pseudoarachniotus roseus (HIL Y-30499)	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
N-acyl-amine
Beta-hydroxy ketone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Ketone
Hemiacetal
Carboxamide group
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	2.51	ALOGPS
logP	2.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.69 m³·mol⁻¹	ChemAxon
Polarizability	53.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004559

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016767

Chemspider ID

78444995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roy K, Vijayakumar EK, Mukhopadhyay T, Chatterjee S, Bhat RG, Blumbach J, Ganguli BN: Aranorosinol A and aranorosinol B, two new metabolites from Pseudoarachniotus roseus: production, isolation, structure elucidation and biological properties. J Antibiot (Tokyo). 1992 Oct;45(10):1592-8. doi: 10.7164/antibiotics.45.1592. [PubMed:1473986 ]

Showing NP-Card for Aranorosinol B (NP0005073)

MOL for NP0005073 (Aranorosinol B)

3D MOL for NP0005073 (Aranorosinol B)

3D SDF for NP0005073 (Aranorosinol B)

3D-SDF for NP0005073 (Aranorosinol B)

PDB for NP0005073 (Aranorosinol B)

3D PDB for NP0005073 (Aranorosinol B)

SMILES for NP0005073 (Aranorosinol B)

INCHI for NP0005073 (Aranorosinol B)

Structure for NP0005073 (Aranorosinol B)

3D Structure for NP0005073 (Aranorosinol B)