NP-MRD: Showing NP-Card for mycosphine C (NP0042560)

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Record Information

Version

2.0

Created at

2021-06-21 00:11:54 UTC

Updated at

2021-06-30 00:17:43 UTC

NP-MRD ID

NP0042560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mycosphine C

Provided By

JEOL Database JEOL Logo

Description

mycosphine C is found in Aloe arborescens. mycosphine C was first documented in 2013 (Asai, T., et al.). Based on a literature review very few articles have been published on Mycosphine C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102113D          

 41 41  0  0  0  0            999 V2000
   -0.0019   -0.3207    3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.0591    2.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1989    0.0741    0.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1920    0.4138   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.9581    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.2604    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    2.8745    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.8004    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.0633    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    4.2914    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.3361    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9992    2.3242    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.0929    0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416    3.1491   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.8960    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.2030    0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    0.3222    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.7415   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -1.3922   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.4345    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.4110    4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.2821    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.0181    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.6766    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.9735    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.4082   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3102   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.3839   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    4.7944    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    3.8766    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.4617    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    1.8543    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.7638    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.3404    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    4.1216    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    2.6213    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.7125   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    2.1485   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    3.6460   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.2225   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.0347   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 15  1  0  0  0  0
  5  3  1  0  0  0  0
 15 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 11 12  1  1  0  0  0
  9  6  1  0  0  0  0
 11 13  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
  3 25  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
M  END

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.0019   -0.3207    3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.0591    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.0741    0.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1920    0.4138   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.9581    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.2604    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    2.8745    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.8004    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.0633    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    4.2914    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.3361    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9992    2.3242    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.0929    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    3.1491   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.8960    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.2030    0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    0.3222    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.7415   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -1.3922   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.4345    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.4110    4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.2821    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.0181    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.6766    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.9735    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.4082   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3102   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.3839   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    4.7944    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    3.8766    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.4617    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    1.8543    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.7638    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.3404    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    4.1216    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    2.6213    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.7125   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    2.1485   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    3.6460   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.2225   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.0347   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
  9 10  2  0
  5 17  1  0
  6  7  1  0
 17 15  1  0
  5  3  1  0
 15 11  1  0
  3  2  1  0
  2  1  1  0
 17 18  2  0
 11 12  1  1
  9  6  1  0
 11 13  1  0
 18 19  1  0
 13 14  1  0
  9 11  1  0
  3  4  1  0
 15 16  2  0
  7  8  1  0
 18 40  1  0
 19 41  1  0
  3 25  1  6
  2 23  1  0
  2 24  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END


  Mrv1652306212102113D          

 41 41  0  0  0  0            999 V2000
   -0.0019   -0.3207    3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.0591    2.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1989    0.0741    0.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1920    0.4138   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.9581    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.2604    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    2.8745    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.8004    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.0633    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    4.2914    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.3361    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9992    2.3242    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.0929    0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416    3.1491   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.8960    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.2030    0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    0.3222    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.7415   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -1.3922   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.4345    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.4110    4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.2821    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.0181    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.6766    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.9735    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.4082   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3102   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.3839   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    4.7944    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    3.8766    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.4617    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    1.8543    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.7638    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.3404    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    4.1216    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    2.6213    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.7125   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    2.1485   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    3.6460   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.2225   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.0347   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 15  1  0  0  0  0
  5  3  1  0  0  0  0
 15 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 11 12  1  1  0  0  0
  9  6  1  0  0  0  0
 11 13  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
  3 25  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C([H])=C1/C(=O)[C@](C(=O)C(OC([H])([H])[H])=C1[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9,16H,6-7H2,1-5H3/b10-8-/t9-,15-/m0/s1

> <INCHI_KEY>
HZQUMPOZBMYWDA-WGBJXGLESA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67750846825379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6Z)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.236886222666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.807421866064605

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925328314659208

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
74.81720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6Z)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.0019   -0.3207    3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.0591    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.0741    0.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1920    0.4138   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.9581    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.2604    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    2.8745    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.8004    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.0633    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    4.2914    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.3361    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9992    2.3242    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.0929    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    3.1491   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.8960    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.2030    0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    0.3222    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.7415   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -1.3922   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7323    2.6213    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4616   -1.2225   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 31  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.002  -0.321   3.327  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.915   0.059   2.171  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.199   0.074   0.798  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.192   0.414  -0.321  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060   0.958   0.710  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.050   2.260   1.071  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.139   2.874   1.432  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.038   3.800   2.511  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.320   3.063   0.992  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.267   4.291   0.908  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.649   2.336   1.125  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999   2.324   2.624  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.758   3.093   0.350  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.542   3.149  -1.161  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.612   0.896   0.657  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.633   0.203   0.606  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.294   0.322   0.237  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.332  -0.742  -0.590  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.454  -1.392  -1.045  0.00  0.00           O+0
HETATM   20  H   UNK     0      -0.775   0.435   3.495  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.579  -0.411   4.251  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.491  -1.282   3.140  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.396   1.018   2.387  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.729  -0.677   2.129  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.090  -0.974   0.645  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.631   1.408  -0.191  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.014  -0.310  -0.336  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.707   0.384  -1.303  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.230   4.794   2.143  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.026   3.877   2.976  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.669   3.462   3.277  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.973   1.854   2.805  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.255   1.764   3.202  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.034   3.340   3.033  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.842   4.122   0.724  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.732   2.621   0.535  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.354   3.712  -1.631  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.534   2.148  -1.603  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.601   3.646  -1.417  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.462  -1.222  -1.020  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.239  -1.035  -0.570  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    3    1   23   24                                             
CONECT    3    5    2    4   25                                             
CONECT    4    3   26   27   28                                             
CONECT    5    6   17    3                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   29   30   31                                             
CONECT    9   10    6   11                                                  
CONECT   10    9                                                            
CONECT   11   15   12   13    9                                             
CONECT   12   11   32   33   34                                             
CONECT   13   11   14   35   36                                             
CONECT   14   13   37   38   39                                             
CONECT   15   17   11   16                                                  
CONECT   16   15                                                            
CONECT   17    5   15   18                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   41                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

RDKit          3D

41 41  0  0  0  0  0  0  0  0999 V2000
   -0.0019   -0.3207    3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.0591    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.0741    0.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1920    0.4138   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.9581    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.2604    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    2.8745    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.8004    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    3.0633    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    4.2914    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.3361    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9992    2.3242    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.0929    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    3.1491   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.8960    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.2030    0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    0.3222    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.7415   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -1.3922   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.4345    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.4110    4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.2821    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.0181    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.6766    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.9735    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.4082   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3102   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.3839   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    4.7944    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    3.8766    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    3.4617    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    1.8543    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.7638    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.3404    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    4.1216    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    2.6213    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.7125   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    2.1485   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    3.6460   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.2225   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.0347   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
  9 10  2  0
  5 17  1  0
  6  7  1  0
 17 15  1  0
  5  3  1  0
 15 11  1  0
  3  2  1  0
  2  1  1  0
 17 18  2  0
 11 12  1  1
  9  6  1  0
 11 13  1  0
 18 19  1  0
 13 14  1  0
  9 11  1  0
  3  4  1  0
 15 16  2  0
  7  8  1  0
 18 40  1  0
 19 41  1  0
  3 25  1  6
  2 23  1  0
  2 24  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₄

Average Mass

266.3370 Da

Monoisotopic Mass

266.15181 Da

IUPAC Name

(2S,6Z)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione

Traditional Name

(2S,6Z)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione

CAS Registry Number

Not Available

SMILES

[H]O\C([H])=C1/C(=O)[C@](C(=O)C(OC([H])([H])[H])=C1[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H22O4/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9,16H,6-7H2,1-5H3/b10-8-/t9-,15-/m0/s1

InChI Key

HZQUMPOZBMYWDA-WGBJXGLESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Aloe arborescens	JEOL database	Asai, T., et al, Tetrahedron Lett. 54, 3402 (2013)

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	2.59	ALOGPS
logP	3.24	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.82 m³·mol⁻¹	ChemAxon
Polarizability	28.68 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

102443808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai, T., et al. (2013). Asai, T., et al, Tetrahedron Lett. 54, 3402 (2013). Tetrahedron Lett.

Showing NP-Card for mycosphine C (NP0042560)

MOL for NP0042560 (mycosphine C)

3D MOL for NP0042560 (mycosphine C)

3D SDF for NP0042560 (mycosphine C)

3D-SDF for NP0042560 (mycosphine C)

PDB for NP0042560 (mycosphine C)

3D PDB for NP0042560 (mycosphine C)

SMILES for NP0042560 (mycosphine C)

INCHI for NP0042560 (mycosphine C)

Structure for NP0042560 (mycosphine C)

3D Structure for NP0042560 (mycosphine C)