NP-MRD: Showing NP-Card for Peniciketal A (NP0012287)

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Record Information

Version

2.0

Created at

2021-01-05 21:42:55 UTC

Updated at

2021-07-15 17:11:21 UTC

NP-MRD ID

NP0012287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peniciketal A

Provided By

NPAtlas

Description

Peniciketal A is found in Penicillium and Penicillium raistrickii. Based on a literature review very few articles have been published on Peniciketal A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117073D          

 75 80  0  0  0  0            999 V2000
    7.5500    2.4655    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.6030    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1192   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    3.5046   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.2963   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.0733   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8575   -1.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2749   -1.0665   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6548    0.2585    0.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3356   -0.0587    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    7.5500    2.4655    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.6030    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  6 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  2  0
 38 39  1  0
 38  2  1  0
 14  8  1  0
 22 15  1  0
 34 26  1  0
 23  8  1  0
 27 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  6
 13 53  1  0
 13 54  1  0
 13 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  1
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  6
 33 71  1  0
 33 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END


  Mrv1652306242117073D          

 75 80  0  0  0  0            999 V2000
    7.5500    2.4655    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.6030    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1192   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    3.5046   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.2963   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.0733   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8575   -1.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2749   -1.0665   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6548    0.2585    0.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3356   -0.0587    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6320   -0.9884    1.9662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4367   -2.1661    1.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8657   -2.9725    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.7883    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.6502   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.3846   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -0.9795   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.8387   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -2.4685   -3.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.1070   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -3.0420   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.5224   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.7990   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.6568   -1.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2402    0.7491   -0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.0789    0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5177    0.5310    0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8468    2.6026    0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0954    3.2021   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1412    3.2517   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    2.5267    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1081    1.0385    0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2584    0.5299    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    0.6623    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.6008    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -2.0337    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -2.6025    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.2205    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.2315    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    2.8443    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    1.9475    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    3.3614    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.8763   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.7627   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.8726   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.3584   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.7769    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.8442   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.9104    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -0.3949    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.3739    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.8268    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.3469    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.3184    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -3.8760    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.3695   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -3.9051   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.5137   -4.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.4276   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769   -0.9643   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.0664   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.3696    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.0729    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.0345    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.8235    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    4.2720    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    2.4814   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718    2.6792   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    2.9296    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.6112   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -0.3604    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.2389    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0507    1.2974    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -2.6604   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -1.1047    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38  2  1  0  0  0  0
 14  8  1  0  0  0  0
 22 15  1  0  0  0  0
 34 26  1  0  0  0  0
 23  8  1  0  0  0  0
 27 16  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  1  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  6  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  1  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  6  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C([H])=O)C(=C1[H])C([H])([H])[C@@]12OC3=C(C(O[H])=C4C(=C3[C@@]([H])(C([H])([H])[C@@]([H])(O1)C([H])([H])[H])C2([H])[H])C([H])([H])[C@@]1(OC4([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O9/c1-14-5-19-9-30(38-14,8-18-7-24(33)16(3)26(34)22(18)12-31)39-28-17(4)27(35)23-13-36-29(11-21(23)25(19)28)10-20(32)6-15(2)37-29/h7,12,14-15,19-20,32-35H,5-6,8-11,13H2,1-4H3/t14-,15-,19-,20-,29-,30-/m0/s1

> <INCHI_KEY>
XJSZZGGNICLMGO-MIUBVJRRSA-N

> <FORMULA>
C30H36O9

> <MOLECULAR_WEIGHT>
540.609

> <EXACT_MASS>
540.235932739

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09566808167168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1'S,2R,4S,6S,13'R,15'S)-4,9'-dihydroxy-6,10',15'-trimethyl-6',12',14'-trioxaspiro[oxane-2,5'-tetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadecane]-2',8',10'-trien-13'-yl]methyl}-2,4-dihydroxy-3-methylbenzaldehyde

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
5.222834348333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.272539043933246

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8025632614988885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7977245151984897

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
144.35910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1'S,2R,4S,6S,13'R,15'S)-4,9'-dihydroxy-6,10',15'-trimethyl-6',12',14'-trioxaspiro[oxane-2,5'-tetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadecane]-2',8',10'-trien-13'-ylmethyl]-2,4-dihydroxy-3-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    7.5500    2.4655    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.6030    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1192   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    3.5046   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.2963   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.0733   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8575   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.0665   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6548    0.2585    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.0587    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6320   -0.9884    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.1661    1.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8657   -2.9725    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.7883    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.6502   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.3846   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -0.9795   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.8387   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -2.4685   -3.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.1070   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -3.0420   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.5224   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.7990   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.6568   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    0.7491   -0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.0789    0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5177    0.5310    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    2.6026    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    3.2021   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1412    3.2517   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    2.5267    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    1.0385    0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2584    0.5299    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    0.6623    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.6008    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -2.0337    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -2.6025    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.2205    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.2315    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    2.8443    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    1.9475    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    3.3614    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.8763   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.7627   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.8726   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.3584   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.7769    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.8442   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.9104    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -0.3949    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.3739    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.8268    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.3469    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.3184    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -3.8760    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.3695   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -3.9051   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.5137   -4.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.4276   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769   -0.9643   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.0664   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.3696    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.0729    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.0345    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.8235    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    4.2720    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    2.4814   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718    2.6792   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    2.9296    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.6112   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -0.3604    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.2389    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0507    1.2974    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -2.6604   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -1.1047    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  6 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  2  0
 38 39  1  0
 38  2  1  0
 14  8  1  0
 22 15  1  0
 34 26  1  0
 23  8  1  0
 27 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  6
 13 53  1  0
 13 54  1  0
 13 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  1
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  6
 33 71  1  0
 33 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  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       7.550   2.466   0.925  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.501   1.603   0.346  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.507   2.119  -0.431  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.521   3.505  -0.660  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.539   1.296  -0.959  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.545  -0.073  -0.720  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.441  -0.858  -1.259  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.275  -1.067  -0.333  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.655   0.259   0.074  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.336  -0.059   0.803  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.632  -0.988   1.966  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.437  -2.166   1.480  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.866  -2.973   2.698  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.564  -1.788   0.790  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.580  -0.650  -0.152  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.925  -0.385  -0.161  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.757  -0.980  -1.102  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.248  -1.839  -2.034  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.015  -2.469  -3.002  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.865  -2.107  -2.020  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.348  -3.042  -3.045  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.038  -1.522  -1.093  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.313  -1.799  -1.097  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.185  -0.657  -1.065  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.240   0.749  -0.880  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.873   1.079   0.404  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.518   0.531   0.822  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.847   2.603   0.505  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.095   3.202  -0.048  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.141   3.252  -1.421  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.293   2.527   0.575  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.108   1.038   0.704  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.258   0.530   1.575  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.899   0.662   1.251  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.551  -0.601   0.064  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.599  -2.034   0.287  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.487  -2.603   0.966  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.526   0.221   0.600  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.535  -0.232   1.377  0.00  0.00           O+0
HETATM   40  H   UNK     0       7.194   2.844   1.891  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.499   1.948   1.074  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.683   3.361   0.253  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.774   3.876  -1.241  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.768   1.763  -1.574  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.732  -1.873  -1.650  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.036  -0.358  -2.203  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.316   0.777   0.783  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.442   0.844  -0.823  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.041   0.910   1.245  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.180  -0.395   2.728  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.335  -1.374   2.355  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.758  -2.827   0.906  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.426  -2.347   3.422  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.955  -3.318   3.238  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.429  -3.876   2.375  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.002  -2.369  -3.124  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.994  -3.905  -3.205  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.150  -2.514  -4.013  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.636  -3.428  -2.688  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.777  -0.964  -1.926  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.604  -1.066  -0.109  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.895   1.370   1.137  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.712  -0.073   1.754  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.928   3.034   0.074  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.812   2.824   1.607  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.127   4.272   0.313  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.574   2.481  -1.850  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.172   2.679  -0.114  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.577   2.930   1.551  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.297   0.611  -0.312  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.747  -0.360   1.125  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.825   0.239   2.562  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.051   1.297   1.695  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.809  -2.660  -0.171  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.755  -1.105   1.680  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   43                                                       
CONECT    5    3    6   44                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   14   23                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   15   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   14   52                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12    8                                                       
CONECT   15   10   16   22                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   56                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   15                                                  
CONECT   23   22    8                                                       
CONECT   24   17   25   60   61                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   34                                             
CONECT   27   26   16   62   63                                             
CONECT   28   26   29   64   65                                             
CONECT   29   28   30   31   66                                             
CONECT   30   29   67                                                       
CONECT   31   29   32   68   69                                             
CONECT   32   31   33   34   70                                             
CONECT   33   32   71   72   73                                             
CONECT   34   32   26                                                       
CONECT   35    6   36   38                                                  
CONECT   36   35   37   74                                                  
CONECT   37   36                                                            
CONECT   38   35   39    2                                                  
CONECT   39   38   75                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   36                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
    7.5500    2.4655    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.6030    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1192   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    3.5046   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.2963   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.0733   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.8575   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.0665   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6548    0.2585    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.0587    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6320   -0.9884    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.1661    1.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8657   -2.9725    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.7883    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.6502   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.3846   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -0.9795   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.8387   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -2.4685   -3.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.1070   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -3.0420   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.5224   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.7990   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.6568   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    0.7491   -0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.0789    0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5177    0.5310    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    2.6026    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    3.2021   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1412    3.2517   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    2.5267    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    1.0385    0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2584    0.5299    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    0.6623    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.6008    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -2.0337    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -2.6025    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.2205    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.2315    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945    2.8443    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    1.9475    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    3.3614    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.8763   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.7627   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.8726   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.3584   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.7769    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.8442   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.9104    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -0.3949    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.3739    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.8268    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.3469    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.3184    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -3.8760    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.3695   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -3.9051   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.5137   -4.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.4276   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769   -0.9643   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -1.0664   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.3696    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.0729    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.0345    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.8235    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    4.2720    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    2.4814   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718    2.6792   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    2.9296    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.6112   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -0.3604    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.2389    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0507    1.2974    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -2.6604   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -1.1047    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  3  5  1  0
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  6 35  1  0
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 34 26  1  0
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 27 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
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 33 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₉

Average Mass

540.6090 Da

Monoisotopic Mass

540.23593 Da

IUPAC Name

6-{[(1'S,2R,4S,6S,13'R,15'S)-4,9'-dihydroxy-6,10',15'-trimethyl-6',12',14'-trioxaspiro[oxane-2,5'-tetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadecane]-2',8',10'-trien-13'-yl]methyl}-2,4-dihydroxy-3-methylbenzaldehyde

Traditional Name

6-[(1'S,2R,4S,6S,13'R,15'S)-4,9'-dihydroxy-6,10',15'-trimethyl-6',12',14'-trioxaspiro[oxane-2,5'-tetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadecane]-2',8',10'-trien-13'-ylmethyl]-2,4-dihydroxy-3-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H]2C[C@@](CC3=CC(O)=C(C)C(O)=C3C=O)(O1)OC1=C(C)C(O)=C3CO[C@]4(C[C@@H](O)C[C@H](C)O4)CC3=C21

InChI Identifier

InChI=1S/C30H36O9/c1-14-5-19-9-30(38-14,8-18-7-24(33)16(3)26(34)22(18)12-31)39-28-17(4)27(35)23-13-36-29(11-21(23)25(19)28)10-20(32)6-15(2)37-29/h7,12,14-15,19-20,32-35H,5-6,8-11,13H2,1-4H3/t14-,15-,19-,20-,29-,30-/m0/s1

InChI Key

XJSZZGGNICLMGO-MIUBVJRRSA-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
Penicillium	NPAtlas	24283621
Penicillium raistrickii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.78	ALOGPS
logP	5.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	58.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014587

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34485501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102220879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Peniciketal A (NP0012287)

MOL for NP0012287 (Peniciketal A)

3D MOL for NP0012287 (Peniciketal A)

3D SDF for NP0012287 (Peniciketal A)

3D-SDF for NP0012287 (Peniciketal A)

PDB for NP0012287 (Peniciketal A)

3D PDB for NP0012287 (Peniciketal A)

SMILES for NP0012287 (Peniciketal A)

INCHI for NP0012287 (Peniciketal A)

Structure for NP0012287 (Peniciketal A)

3D Structure for NP0012287 (Peniciketal A)