NP-MRD: Showing NP-Card for Atrop-Abyssomicin C (NP0007166)

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Record Information

Version

1.0

Created at

2020-12-09 04:02:05 UTC

Updated at

2021-07-15 16:56:51 UTC

NP-MRD ID

NP0007166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atrop-Abyssomicin C

Provided By

NPAtlas

Description

(4Z)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0³,¹⁴.0¹⁴,¹⁸]Octadeca-4,11(18)-diene-6,10,12-trione belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Atrop-Abyssomicin C is found in Verrucosispora. It was first documented in 2007 (PMID: 17617698). Based on a literature review very few articles have been published on (4Z)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0³,¹⁴.0¹⁴,¹⁸]Octadeca-4,11(18)-diene-6,10,12-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118383D          

 47 50  0  0  0  0            999 V2000
   -2.9919    1.8778   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.7309   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0605   -0.4835   -0.2920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3708   -1.7609   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2711   -2.8401   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -2.2265    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -3.2936    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -1.5298    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.9843    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -0.8174   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.3740   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    0.1323   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2335   -0.8907   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.3895    0.9645 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4099   -0.0401    1.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2456   -0.6066    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.3304    2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.7206    3.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.3415    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1706    2.2152    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    1.9906    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.0544    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.3533    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.5910   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4752    2.6214   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    2.0125   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.5562   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.7528   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.6761   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8202   -0.3251   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.5484   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -3.7691   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.1327   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1073   -0.3476   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -1.3535   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    0.1278    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4808    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.8499    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    3.3114    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.5571    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.9632   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.8290    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 17  8  1  0  0  0  0
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  1 26  1  0  0  0  0
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  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
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  5 35  1  0  0  0  0
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 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  6  0  0  0
 25 47  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.9919    1.8778   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.7309   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0605   -0.4835   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.7609   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2711   -2.8401   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -2.2265    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -3.2936    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -1.5298    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4224   -0.8174   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.3740   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    0.1323   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4099   -0.0401    1.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0656   -1.3304    2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.7206    3.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.3415    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1706    2.2152    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    1.9906    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.0544    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.3533    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4752    2.6214   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    2.0125   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.5562   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.7528   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.6761   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.5245    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.3251   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.5484   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3291   -2.5018   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6325    1.9632   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.8290    0.1932 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
  4  6  1  0
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  6  8  1  0
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M  END


  Mrv1652306242118383D          

 47 50  0  0  0  0            999 V2000
   -2.9919    1.8778   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.7309   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0605   -0.4835   -0.2920 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4618   -2.2265    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6325    1.9632   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.8290    0.1932 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
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 22  2  1  0  0  0  0
 17  8  1  0  0  0  0
 15  9  1  0  0  0  0
 24 11  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  6  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 11 36  1  6  0  0  0
 12 37  1  1  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  6  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2([H])OC3=C4C(=O)O[C@]3(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@]1([H])\C([H])=C([H])/C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C4=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4-/t8-,9+,10-,11-,15-,16-,19-/m1/s1

> <INCHI_KEY>
FNEADFUPWHAVTA-PLNGDYQASA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68982413957183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,4Z,7R,9S,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.9220555099999994

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.538102353504378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.794379903581099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3399951522024063

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
89.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4Z,7R,9S,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.9919    1.8778   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.7309   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0605   -0.4835   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.7609   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2711   -2.8401   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -2.2265    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -3.2936    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -1.5298    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.9843    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -0.8174   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.3740   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    0.1323   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2335   -0.8907   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.3895    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.0401    1.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2456   -0.6066    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.3304    2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.7206    3.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.3415    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1706    2.2152    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    1.9906    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.0544    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.3533    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.5910   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4752    2.6214   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    2.0125   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.5562   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.7528   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.6761   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.5245    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.3251   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.5484   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -3.7691   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.1327   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -2.5018   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.5511   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1046   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.6769   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -0.3476   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -1.3535   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    0.1278    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4808    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.8499    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    3.3114    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.5571    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.9632   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.8290    0.1932 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 24  1  0
 24 25  1  0
 22  2  1  0
 17  8  1  0
 15  9  1  0
 24 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  6
 12 37  1  1
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 19 43  1  1
 20 44  1  0
 21 45  1  0
 24 46  1  6
 25 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.992   1.878  -0.804  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.164   0.731  -0.156  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.061  -0.484  -0.292  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.371  -1.761  -0.590  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.271  -2.840  -1.054  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.462  -2.227   0.519  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.854  -3.294   1.095  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.218  -1.530   0.932  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.715  -0.984   0.241  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.422  -0.817  -0.966  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.155   0.374  -1.189  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.420   0.132  -0.332  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.234  -0.891  -1.099  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.907  -0.390   0.965  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.410  -0.040   1.218  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.246  -0.607   2.469  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.066  -1.330   2.390  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.599  -1.721   3.399  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.229   1.341   0.933  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.171   2.215   1.308  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.002   1.991   1.846  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.889   1.054   1.251  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.593   0.353   2.088  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.506   1.591  -0.569  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.475   2.621  -0.717  0.00  0.00           O+0
HETATM   26  H   UNK     0      -3.903   2.013  -0.216  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.153   1.556  -1.840  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.307   2.753  -0.765  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.291   0.676  -0.819  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.650  -0.525   0.669  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.820  -0.325  -1.082  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.653  -1.548  -1.439  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.151  -3.769  -0.455  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.106  -3.133  -2.120  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.329  -2.502  -0.937  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.394   0.551  -2.228  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.942   1.105  -0.248  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.642  -1.677  -0.426  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.107  -0.348  -1.547  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.684  -1.353  -1.922  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.432   0.128   1.818  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.985  -1.481   1.081  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.154   1.850   1.419  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.375   3.311   1.119  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.281   2.557   2.782  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.633   1.963  -1.099  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.815   2.829   0.193  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   22   29                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3    5    6   32                                             
CONECT    5    4   33   34   35                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24   36                                             
CONECT   12   11   13   14   37                                             
CONECT   13   12   38   39   40                                             
CONECT   14   12   15   41   42                                             
CONECT   15   14   16   19    9                                             
CONECT   16   15   17                                                       
CONECT   17   16   18    8                                                  
CONECT   18   17                                                            
CONECT   19   15   20   24   43                                             
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23    2                                                  
CONECT   23   22                                                            
CONECT   24   19   25   11   46                                             
CONECT   25   24   47                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -2.9919    1.8778   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.7309   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0605   -0.4835   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.7609   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2711   -2.8401   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -2.2265    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -3.2936    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -1.5298    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.9843    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -0.8174   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.3740   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    0.1323   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2335   -0.8907   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.3895    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.0401    1.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2456   -0.6066    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.3304    2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.7206    3.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.3415    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1706    2.2152    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    1.9906    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.0544    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.3533    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.5910   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4752    2.6214   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    2.0125   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.5562   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.7528   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.6761   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.5245    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.3251   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.5484   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -3.7691   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.1327   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -2.5018   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.5511   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1046   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.6769   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -0.3476   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -1.3535   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    0.1278    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4808    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.8499    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    3.3114    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.5571    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.9632   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.8290    0.1932 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 24  1  0
 24 25  1  0
 22  2  1  0
 17  8  1  0
 15  9  1  0
 24 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  6
 12 37  1  1
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 19 43  1  1
 20 44  1  0
 21 45  1  0
 24 46  1  6
 25 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Abyssomicin C	MeSH

Chemical Formula

C₁₉H₂₂O₆

Average Mass

346.3790 Da

Monoisotopic Mass

346.14164 Da

IUPAC Name

(1R,2R,3R,4Z,7R,9S,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

Traditional Name

(1R,2R,3R,4Z,7R,9S,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.0^{3,14}.0^{14,18}]octadeca-4,11(18)-diene-6,10,12-trione

CAS Registry Number

Not Available

SMILES

CC1CC23OC(=O)C4=C2OC1C(O)C3\C=C/C(=O)C(C)CC(C)C4=O

InChI Identifier

InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4-

InChI Key

FNEADFUPWHAVTA-PLNGDYQASA-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
Verrucosispora	NPAtlas	17617698

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
2-furanone
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.64	ALOGPS
logP	1.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.55 m³·mol⁻¹	ChemAxon
Polarizability	34.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018239

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9614262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23232701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Keller S, Nicholson G, Drahl C, Sorensen E, Fiedler HP, Sussmuth RD: Abyssomicins G and H and atrop-abyssomicin C from the marine Verrucosispora strain AB-18-032. J Antibiot (Tokyo). 2007 Jun;60(6):391-4. doi: 10.1038/ja.2007.54. [PubMed:17617698 ]

Showing NP-Card for Atrop-Abyssomicin C (NP0007166)

MOL for NP0007166 (Atrop-Abyssomicin C)

3D MOL for NP0007166 (Atrop-Abyssomicin C)

3D SDF for NP0007166 (Atrop-Abyssomicin C)

3D-SDF for NP0007166 (Atrop-Abyssomicin C)

PDB for NP0007166 (Atrop-Abyssomicin C)

3D PDB for NP0007166 (Atrop-Abyssomicin C)

SMILES for NP0007166 (Atrop-Abyssomicin C)

INCHI for NP0007166 (Atrop-Abyssomicin C)

Structure for NP0007166 (Atrop-Abyssomicin C)

3D Structure for NP0007166 (Atrop-Abyssomicin C)