NP-MRD: Showing NP-Card for nuttingin F (NP0033061)

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Record Information

Version

2.0

Created at

2021-06-19 23:42:47 UTC

Updated at

2021-06-30 00:02:37 UTC

NP-MRD ID

NP0033061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nuttingin F

Provided By

JEOL Database JEOL Logo

Description

Nuttingin F belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. nuttingin F is found in Euplexaura nuttingi. nuttingin F was first documented in 2007 (Sorek, H., et al.). Based on a literature review very few articles have been published on Nuttingin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101423D          

 74 75  0  0  0  0            999 V2000
    5.0336   -4.4867    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0239    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.5051    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -3.2324   -0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0120   -3.3178   -0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -4.2616   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -4.1567   -0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -3.1157   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -2.5623   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.4538   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0692   -1.0059   -2.9069 N   0  3  0  0  0  4  0  0  0  0  0  0
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  2 17  1  0  0  0  0
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  4 38  1  0  0  0  0
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 21 53  1  0  0  0  0
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 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  CHG  1  12   1
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
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 13 43  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  CHG  1  12   1
M  END


  Mrv1652306202101423D          

 74 75  0  0  0  0            999 V2000
    5.0336   -4.4867    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0239    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.5051    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -3.2324   -0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0120   -3.3178   -0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -4.2616   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -4.1567   -0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -3.1157   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -2.5623   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.4538   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.8811   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -1.0059   -2.9069 N   0  3  0  0  0  4  0  0  0  0  0  0
   -0.0631    0.1457   -3.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -1.5937   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.6259   -1.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -3.2366   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.1108    2.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5443   -2.1417    3.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2575   -1.3604    3.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8272    3.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -3.2819    3.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.8538    3.7307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1484   -0.6851    2.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9499    0.3816    2.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6795    0.5593    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.2006    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    0.2067    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.3062   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.0489   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.8486   -0.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2058    0.0679   -0.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4085   -1.3503   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    0.8085   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -4.6477    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -4.8373    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -5.1283    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -1.4243    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -2.7128   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -4.2538   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -4.9938    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.0931   -4.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.3972   -4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    1.0121   -3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.2102   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -3.0433   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.8181   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -4.3159   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -2.4125    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -1.0771    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -1.6713    4.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -3.1683    4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.2802    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.5154    4.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -3.9563    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -3.5169    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1269    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.1949    4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.4026    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.6384    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.3447    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    0.1080    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    1.5551   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.0761    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.4961   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.1783    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    1.8979   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.8375    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -0.0089   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365   -1.8956   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -1.9186   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.3348    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.9126    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    0.2718   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    1.8115   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  6  2  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  2  0  0  0  0
  5  9  1  0  0  0  0
 20 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
  9  8  2  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 28 30  1  0  0  0  0
 12 14  2  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 12 10  1  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 28 29  2  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  2  0  0  0  0
 31 32  1  0  0  0  0
 15  8  1  0  0  0  0
 31 33  1  0  0  0  0
 14 44  1  0  0  0  0
  6 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
NP0033061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1C([H])=NC2=C1C(=O)[N+](=C([H])N2C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N4O2/c1-20(2)16-24(32)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-28-26-25(31)27(33)30(7)19-29(26)6/h10,14,17-20H,8-9,11-13,15-16H2,1-7H3/q+1/b21-10+,22-14+,23-17+

> <INCHI_KEY>
LCRLLIXQRIRQCR-GWKLWHMYSA-N

> <FORMULA>
C27H41N4O2

> <MOLECULAR_WEIGHT>
453.65

> <EXACT_MASS>
453.322402996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75566681662591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethyl-6-oxo-7-[(2E,6E,11E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trien-1-yl]-6,7-dihydro-3H-purin-1-ium

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
2.0957495901949197

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
0.6220219210111518

> <JCHEM_POLAR_SURFACE_AREA>
58.21

> <JCHEM_REFRACTIVITY>
140.73409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl-6-oxo-7-[(2E,6E,11E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trien-1-yl]purin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    5.0336   -4.4867    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0239    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.5051    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -3.2324   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -3.3178   -0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -4.2616   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -4.1567   -0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -3.1157   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -2.5623   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.4538   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.8811   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -1.0059   -2.9069 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0631    0.1457   -3.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -1.5937   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.6259   -1.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -3.2366   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.1108    2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -2.1417    3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.3604    3.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.8272    3.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -3.2819    3.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.8538    3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -0.6851    2.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    0.3816    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.5593    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.2006    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    0.2067    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.3062   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.0489   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.8486   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058    0.0679   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -1.3503   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    0.8085   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -4.6477    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -4.8373    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -5.1283    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -1.4243    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -2.7128   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -4.2538   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -4.9938    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.0931   -4.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.3972   -4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    1.0121   -3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.2102   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -3.0433   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.8181   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -4.3159   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438   -2.4125    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -1.0771    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -1.6713    4.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -3.1683    4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.2802    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.5154    4.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -3.9563    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -3.5169    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1269    4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.1949    4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.4026    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.6384    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.3447    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    0.1080    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    1.5551   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.0761    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.4961   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.1783    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    1.8979   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.8375    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -0.0089   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365   -1.8956   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -1.9186   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.3348    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.9126    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    0.2718   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    1.8115   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0
  8  7  1  0
 17 18  1  0
  7  6  2  0
 18 19  1  0
  6  5  1  0
 19 20  2  0
  5  9  1  0
 20 22  1  0
  9 10  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
  9  8  2  0
 24 25  1  0
 12 13  1  0
 25 27  2  0
 27 28  1  0
 15 16  1  0
 28 30  1  0
 12 14  2  0
  2  1  1  0
  5  4  1  0
 20 21  1  0
 12 10  1  0
 25 26  1  0
  4  3  1  0
 28 29  2  0
 14 15  1  0
 30 31  1  0
  3  2  2  0
 31 32  1  0
 15  8  1  0
 31 33  1  0
 14 44  1  0
  6 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  CHG  1  12   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.034  -4.487   1.470  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.724  -3.024   1.280  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.034  -2.505   0.243  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.463  -3.232  -0.937  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.012  -3.318  -0.865  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.313  -4.262  -0.149  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.012  -4.157  -0.339  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.113  -3.116  -1.194  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.085  -2.562  -1.529  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.198  -1.454  -2.400  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.221  -0.881  -2.736  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.069  -1.006  -2.907  0.00  0.00           N+1
HETATM   13  C   UNK     0      -0.063   0.146  -3.815  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.211  -1.594  -2.555  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.294  -2.626  -1.726  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.570  -3.237  -1.343  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.303  -2.111   2.351  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.544  -2.142   3.684  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.257  -1.360   3.644  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.994  -1.827   3.681  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.613  -3.282   3.727  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.833  -0.854   3.731  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.148  -0.685   2.371  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.950   0.382   2.447  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.680   0.559   1.129  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.872   1.201   0.033  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.975   0.207   1.028  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.782   0.306  -0.220  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.306  -0.049  -1.299  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.192   0.849  -0.081  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.206   0.068  -0.931  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.409  -1.350  -0.392  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.543   0.809  -0.964  0.00  0.00           C+0
HETATM   34  H   UNK     0       6.116  -4.648   1.446  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.655  -4.837   2.435  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.589  -5.128   0.707  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.889  -1.424   0.216  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.735  -2.713  -1.860  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.838  -4.254  -1.042  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.804  -4.994   0.484  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.527  -0.093  -4.704  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.081   0.397  -4.129  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.367   1.012  -3.303  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.132  -1.210  -2.977  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.764  -3.043  -0.283  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.388  -2.818  -1.936  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.533  -4.316  -1.522  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.344  -2.413   2.530  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.361  -1.077   1.984  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.178  -1.671   4.448  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.394  -3.168   4.029  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.407  -0.280   3.619  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.136  -3.515   4.684  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.463  -3.956   3.604  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.905  -3.517   2.926  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.181   0.127   4.081  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.106  -1.195   4.479  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.896  -0.403   1.619  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.287  -1.638   2.046  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.518   1.345   2.748  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.657   0.108   3.241  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.481   1.555  -0.802  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.339   2.076   0.419  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.133   0.496  -0.359  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.518  -0.178   1.887  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.156   1.898  -0.399  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.496   0.838   0.972  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.837  -0.009  -1.961  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.136  -1.896  -1.002  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.473  -1.919  -0.409  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.777  -1.335   0.639  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.966   0.913   0.041  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.270   0.272  -1.583  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.422   1.812  -1.387  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   17    1    3                                                  
CONECT    3    4    2   37                                                  
CONECT    4    5    3   38   39                                             
CONECT    5    6    9    4                                                  
CONECT    6    7    5   40                                                  
CONECT    7    8    6                                                       
CONECT    8    7    9   15                                                  
CONECT    9    5   10    8                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   13   14   10                                                  
CONECT   13   12   41   42   43                                             
CONECT   14   12   15   44                                                  
CONECT   15   16   14    8                                                  
CONECT   16   15   45   46   47                                             
CONECT   17    2   18   48   49                                             
CONECT   18   17   19   50   51                                             
CONECT   19   18   20   52                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   53   54   55                                             
CONECT   22   20   23   56   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   27   26                                                  
CONECT   26   25   62   63   64                                             
CONECT   27   25   28   65                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31   66   67                                             
CONECT   31   30   32   33   68                                             
CONECT   32   31   69   70   71                                             
CONECT   33   31   72   73   74                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
    5.0336   -4.4867    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0239    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.5051    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -3.2324   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -3.3178   -0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -4.2616   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -4.1567   -0.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -3.1157   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -2.5623   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.4538   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.8811   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8326   -0.8538    3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9755    0.2067    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.3062   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.0489   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.8486   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058    0.0679   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -1.3503   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    0.8085   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5890   -5.1283    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8037   -4.9938    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1063   -1.1949    4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.4026    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -1.6384    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.3447    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    0.1080    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    1.5551   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.0761    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.4961   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.1783    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    1.8979   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.8375    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -0.0089   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365   -1.8956   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -1.9186   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.3348    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.9126    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    0.2718   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    1.8115   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0
  8  7  1  0
 17 18  1  0
  7  6  2  0
 18 19  1  0
  6  5  1  0
 19 20  2  0
  5  9  1  0
 20 22  1  0
  9 10  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
  9  8  2  0
 24 25  1  0
 12 13  1  0
 25 27  2  0
 27 28  1  0
 15 16  1  0
 28 30  1  0
 12 14  2  0
  2  1  1  0
  5  4  1  0
 20 21  1  0
 12 10  1  0
 25 26  1  0
  4  3  1  0
 28 29  2  0
 14 15  1  0
 30 31  1  0
  3  2  2  0
 31 32  1  0
 15  8  1  0
 31 33  1  0
 14 44  1  0
  6 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  CHG  1  12   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁N₄O₂

Average Mass

453.6500 Da

Monoisotopic Mass

453.32240 Da

IUPAC Name

1,3-dimethyl-6-oxo-7-[(2E,6E,11E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trien-1-yl]-6,7-dihydro-3H-purin-1-ium

Traditional Name

1,3-dimethyl-6-oxo-7-[(2E,6E,11E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trien-1-yl]purin-1-ium

CAS Registry Number

Not Available

SMILES

[H]\C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1C([H])=NC2=C1C(=O)[N+](=C([H])N2C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C27H41N4O2/c1-20(2)16-24(32)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-28-26-25(31)27(33)30(7)19-29(26)6/h10,14,17-20H,8-9,11-13,15-16H2,1-7H3/q+1/b21-10+,22-14+,23-17+

InChI Key

LCRLLIXQRIRQCR-GWKLWHMYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euplexaura nuttingi	JEOL database	Sorek, H., et al, J. Nat. Prod. 70, 1104 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
6-oxopurine
Hypoxanthine
Purine
Imidazopyrimidine
Pyrimidone
N-substituted imidazole
Pyrimidine
Acryloyl-group
Azole
Vinylogous amide
Alpha,beta-unsaturated ketone
Imidazole
Heteroaromatic compound
Enone
Lactam
Ketone
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.26	ALOGPS
logP	2.1	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	0.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	58.21 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.73 m³·mol⁻¹	ChemAxon
Polarizability	52.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16756428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sorek, H., et al. (2007). Sorek, H., et al, J. Nat. Prod. 70, 1104 (2007). J. Nat. Prod..

Showing NP-Card for nuttingin F (NP0033061)

MOL for NP0033061 (nuttingin F)

3D MOL for NP0033061 (nuttingin F)

3D SDF for NP0033061 (nuttingin F)

3D-SDF for NP0033061 (nuttingin F)

PDB for NP0033061 (nuttingin F)

3D PDB for NP0033061 (nuttingin F)

SMILES for NP0033061 (nuttingin F)

INCHI for NP0033061 (nuttingin F)

Structure for NP0033061 (nuttingin F)

3D Structure for NP0033061 (nuttingin F)