NP-MRD: Showing NP-Card for 14-Acetyl gliocladic acid (NP0331142)

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Record Information

Version

1.0

Created at

2022-11-17 17:55:26 UTC

Updated at

2024-04-19 09:30:45 UTC

NP-MRD ID

NP0331142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-Acetyl gliocladic acid

Description

Based on a literature review very few articles have been published on (2E)-3-[(1R,6R)-3-[(acetyloxy)methyl]-6-(propan-2-yl)cyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

 45 45  0  0  0  0            999 V2000
    5.9500    1.4270   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2009   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -0.8221   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.1500   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.0549   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6700   -0.9840   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.0714   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0437   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7694    1.0586    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    2.1523    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    2.5337   -0.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3608    2.6616   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.1060    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.8750    3.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    4.2694    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.3075    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -1.6602   -0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400   -2.9961   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.6246   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -2.3304    0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8384   -2.2030   -0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9001    1.3833   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    1.4678    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    2.3568   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.3553   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.8462   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.9965    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.2718   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.8331    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.5629   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.8882   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    3.5472   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    4.9612    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.1962    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.6589   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.9790   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -3.3503    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -3.7823   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -1.0973   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.1226    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    0.0542   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -2.1079    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.3672    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.9390   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -3.0878   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 21  6  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
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  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  6  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  1  0  0  0
 17 35  1  6  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.9500    1.4270   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2009   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -0.8221   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.1500   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.0549   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.9840   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.0714   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0437   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7694    1.0586    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    2.1523    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    2.5337   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    2.6616   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.1060    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3504    4.2694    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.3075    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -1.6602   -0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400   -2.9961   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8384   -2.2030   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.3833   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    1.4678    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    2.3568   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.3553   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.8462   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.9965    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.2718   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.8331    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.5629   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.8882   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    3.5472   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    4.9612    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.1962    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.6589   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.9790   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -3.3503    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -3.7823   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4367   -3.0878   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 21  6  1  0
  1 22  1  0
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M  END


  Mrv1652306242104403D          

 45 45  0  0  0  0            999 V2000
    5.9500    1.4270   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2009   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -0.8221   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.1500   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.0549   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6700   -0.9840   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.0714   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0437   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9547    2.5337   -0.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3608    2.6616   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.1060    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3504    4.2694    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.3075    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -1.6602   -0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0131   -2.3304    0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8384   -2.2030   -0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9001    1.3833   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    1.4678    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    2.3568   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.3553   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9006    0.2718   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.8331    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4367   -3.0878   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 21  6  1  0  0  0  0
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  5 25  1  0  0  0  0
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  8 28  1  6  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
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 12 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  1  0  0  0
 17 35  1  6  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
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 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
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 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]1([H])C([H])=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O5/c1-10(2)15-5-4-12(9-21-11(3)18)6-13(15)7-14(8-17)16(19)20/h6-7,10,13,15,17H,4-5,8-9H2,1-3H3,(H,19,20)/b14-7+/t13-,15-/m1/s1

> <INCHI_KEY>
FXUZDRZGBNXNEY-ZWJJSVNDSA-N

> <FORMULA>
C16H24O5

> <MOLECULAR_WEIGHT>
296.363

> <EXACT_MASS>
296.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22369510160267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[(1R,6R)-3-[(acetyloxy)methyl]-6-(propan-2-yl)cyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.6963302000000011

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.23461386849095

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.401182777395317

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8495077724840776

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
80.2701

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1R,6R)-3-[(acetyloxy)methyl]-6-isopropylcyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.9500    1.4270   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2009   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -0.8221   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.1500   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.0549   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.9840   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.0714   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0437   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7694    1.0586    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    2.1523    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    2.5337   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    2.6616   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.1060    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.8750    3.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    4.2694    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.3075    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -1.6602   -0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400   -2.9961   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.6246   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -2.3304    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -2.2030   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.3833   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    1.4678    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    2.3568   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.3553   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.8462   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.9965    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.2718   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.8331    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.5629   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.8882   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    3.5472   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    4.9612    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.1962    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.6589   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.9790   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -3.3503    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -3.7823   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -1.0973   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.1226    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    0.0542   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -2.1079    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.3672    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.9390   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -3.0878   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  6
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  1
 17 35  1  6
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  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       5.950   1.427  -0.421  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.162   0.201  -0.709  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.765  -0.822  -1.116  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.785   0.150  -0.542  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.123  -1.055  -0.839  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.670  -0.984  -0.623  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.005   0.071  -0.196  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.475   0.044  -0.010  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.769   1.059   1.016  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.417   2.152   0.822  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.955   2.534  -0.479  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.361   2.662  -0.320  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.655   3.106   1.946  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.236   2.875   3.105  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.350   4.269   1.715  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.043  -1.308   0.352  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.240  -1.660  -0.475  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.840  -2.996  -0.161  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.333  -0.625  -0.321  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.013  -2.330   0.404  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.838  -2.203  -0.880  0.00  0.00           C+0
HETATM   22  H   UNK     0       6.900   1.383  -0.973  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.219   1.468   0.674  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.414   2.357  -0.737  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.305  -1.355  -1.895  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.607  -1.846  -0.204  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.579   0.997   0.026  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.901   0.272  -1.018  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.391   0.833   2.018  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.575   3.563  -0.719  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.812   1.888  -1.317  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.672   3.547  -0.633  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.005   4.961   1.047  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.425  -1.196   1.416  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.941  -1.659  -1.540  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.950  -2.979  -0.309  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.665  -3.350   0.857  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.463  -3.782  -0.854  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.341  -1.097  -0.293  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.183  -0.123   0.667  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.325   0.054  -1.181  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.698  -2.108   1.248  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.331  -3.367   0.560  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.183  -1.939  -1.737  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.437  -3.088  -1.083  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25   26                                             
CONECT    6    5    7   21                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   16   28                                             
CONECT    9    8   10   29                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   30   31                                             
CONECT   12   11   32                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   33                                                       
CONECT   16    8   17   20   34                                             
CONECT   17   16   18   19   35                                             
CONECT   18   17   36   37   38                                             
CONECT   19   17   39   40   41                                             
CONECT   20   16   21   42   43                                             
CONECT   21   20    6   44   45                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

RDKit          3D

45 45  0  0  0  0  0  0  0  0999 V2000
    5.9500    1.4270   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2009   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -0.8221   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.1500   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.0549   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.9840   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.0714   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0437   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7694    1.0586    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    2.1523    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    2.5337   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    2.6616   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.1060    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.8750    3.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    4.2694    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.3075    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -1.6602   -0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400   -2.9961   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.6246   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -2.3304    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -2.2030   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.3833   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    1.4678    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    2.3568   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.3553   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.8462   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.9965    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.2718   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.8331    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.5629   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.8882   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    3.5472   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    4.9612    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.1962    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.6589   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.9790   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -3.3503    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -3.7823   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -1.0973   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.1226    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    0.0542   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -2.1079    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.3672    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.9390   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -3.0878   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  6
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  1
 17 35  1  6
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E)-3-[(1R,6R)-3-[(Acetyloxy)methyl]-6-(propan-2-yl)cyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoate	Generator
14-Acetylgliocladate	Generator

Chemical Formula

C₁₆H₂₄O₅

Average Mass

296.3630 Da

Monoisotopic Mass

296.16237 Da

IUPAC Name

(2E)-3-[(1R,6R)-3-[(acetyloxy)methyl]-6-(propan-2-yl)cyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoic acid

Traditional Name

(2E)-3-[(1R,6R)-3-[(acetyloxy)methyl]-6-isopropylcyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])[C@@]1([H])C([H])=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H]

InChI Identifier

InChI=1S/C16H24O5/c1-10(2)15-5-4-12(9-21-11(3)18)6-13(15)7-14(8-17)16(19)20/h6-7,10,13,15,17H,4-5,8-9H2,1-3H3,(H,19,20)/b14-7+/t13-,15-/m1/s1

InChI Key

FXUZDRZGBNXNEY-ZWJJSVNDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.91 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Not Available

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	1.68	ALOGPS
logP	1.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.27 m³·mol⁻¹	ChemAxon
Polarizability	32.22 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720748

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 14-Acetyl gliocladic acid (NP0331142)

MOL for NP0331142 (14-Acetyl gliocladic acid)

3D MOL for NP0331142 (14-Acetyl gliocladic acid)

3D SDF for NP0331142 (14-Acetyl gliocladic acid)

3D-SDF for NP0331142 (14-Acetyl gliocladic acid)

PDB for NP0331142 (14-Acetyl gliocladic acid)

3D PDB for NP0331142 (14-Acetyl gliocladic acid)

SMILES for NP0331142 (14-Acetyl gliocladic acid)

INCHI for NP0331142 (14-Acetyl gliocladic acid)

Structure for NP0331142 (14-Acetyl gliocladic acid)

3D Structure for NP0331142 (14-Acetyl gliocladic acid)