NP-MRD: Showing NP-Card for Cinnabaramide G (NP0006843)

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Record Information

Version

2.0

Created at

2020-12-09 03:45:51 UTC

Updated at

2021-07-15 16:55:57 UTC

NP-MRD ID

NP0006843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinnabaramide G

Provided By

NPAtlas

Description

Cinnabaramide G belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Cinnabaramide G is found in Streptomyces sp. Based on a literature review very few articles have been published on cinnabaramide G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 75 76  0  0  0  0            999 V2000
    8.3347   -3.0067    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -3.5558   -0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8729   -2.7378    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5405   -3.2578   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4123   -2.4749    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4672   -1.0217   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2999   -0.2586    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    1.1967    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    1.9844    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.4644   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.6858   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7514    0.5267   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.8183   -2.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0066   -1.1847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.0420    0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6969   -0.5316    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1816    2.1084    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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 33 35  1  6  0  0  0
 33  7  1  0  0  0  0
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  1 36  1  0  0  0  0
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 10 50  1  0  0  0  0
 15 51  1  0  0  0  0
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 34 72  1  0  0  0  0
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M  END

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
    8.3347   -3.0067    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2031   -2.9731    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  6
 33  7  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
 10 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  1
 26 62  1  0
 27 63  1  6
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
M  END


  Mrv1652306242118353D          

 75 76  0  0  0  0            999 V2000
    8.3347   -3.0067    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -3.5558   -0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8729   -2.7378    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5405   -3.2578   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4123   -2.4749    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4672   -1.0217   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2999   -0.2586    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    1.1967    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    1.9844    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.4644   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.6858   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7514    0.5267   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.8183   -2.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0066   -1.1847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.0420    0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6969   -0.5316    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7268   -1.8677   -0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -2.9731    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -4.3140   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -2.8289    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    0.4144   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    0.0123   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    1.7555   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114    2.6637   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.3531    1.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734    1.2604    2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.8736    0.9087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7103    3.3538    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    4.5253    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    5.3962    1.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4415    4.7963   -0.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4171    3.2659   -0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0017   -0.6219   -0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -1.7248    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.0194   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -3.4610    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -3.1695   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -1.9096    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -4.6283   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -3.5345   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -2.8776    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -1.6796   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -4.2996    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -3.2096   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.6002    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -2.9515   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.5992    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.8425   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.4134    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0513   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.7290    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.9403    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -0.5638    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -2.0240   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -4.3063   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -4.9075    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -4.8396    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    2.0412   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089    3.1473   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    3.3872   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.9537    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.1084    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    3.3513    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    2.8041    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    4.8863    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    6.3889    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    5.6594    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    5.0412   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    5.1596   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.0332    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.8067   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -2.1890    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -2.5528   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.3873    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.2011   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 33  7  1  0  0  0  0
 32 27  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  1  0  0  0
 10 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  1  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  1  0  0  0
 26 62  1  0  0  0  0
 27 63  1  6  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  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  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]1([H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H])[C@]1(N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(O[H])C([H])([H])[H])C(=O)SC([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O7S/c1-5-6-7-11-14-18-21(30)27-25(24(18,3)33,20(29)17-12-9-8-10-13-17)23(32)35-15-19(22(31)34-4)26-16(2)28/h9,12,17-20,29,33H,5-8,10-11,13-15H2,1-4H3,(H,26,28)(H,27,30)/t17-,18+,19+,20+,24+,25+/m1/s1

> <INCHI_KEY>
GMTRMEITDRYTSO-YNCBRICXSA-N

> <FORMULA>
C25H40N2O7S

> <MOLECULAR_WEIGHT>
512.66

> <EXACT_MASS>
512.25562281

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.656673278190546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl](hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]-2-acetamidopropanoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.9342596083333325

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.025300815454424

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.65528322121801

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5325669002811333

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
133.5624

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-3-[(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]-2-acetamidopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
    8.3347   -3.0067    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -3.5558   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -2.7378    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -3.2578   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -2.4749    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -1.0217   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.2586    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    1.1967    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    1.9844    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.4644   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.6858   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7514    0.5267   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.8183   -2.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0066   -1.1847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.0420    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -0.5316    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7268   -1.8677   -0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -2.9731    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -4.3140   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -2.8289    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    0.4144   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    0.0123   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    1.7555   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114    2.6637   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.3531    1.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734    1.2604    2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.8736    0.9087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7103    3.3538    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    4.5253    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    5.3962    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    4.7963   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    3.2659   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.6219   -0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -1.7248    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.0194   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -3.4610    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -3.1695   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -1.9096    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -4.6283   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -3.5345   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -2.8776    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -1.6796   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -4.2996    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -3.2096   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.6002    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -2.9515   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.5992    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.8425   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -0.4134    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0513   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.7290    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1004   -0.5638    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -2.0240   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -4.3063   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1193   -4.8396    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    2.0412   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089    3.1473   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    3.3872   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.9537    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.1084    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    3.3513    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    2.8041    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    4.8863    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    6.3889    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    5.6594    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    5.0412   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    5.1596   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.0332    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8046   -2.1890    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -2.5528   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.3873    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.2011   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
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 27 28  1  0
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 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  6
 33  7  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
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  7 49  1  1
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 15 51  1  0
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 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 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       8.335  -3.007   0.012  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.012  -3.556  -0.475  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.873  -2.738   0.150  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.540  -3.258  -0.315  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.412  -2.475   0.295  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.467  -1.022  -0.064  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.300  -0.259   0.583  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.432   1.197   0.178  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.299   1.984   0.609  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.407   1.464  -0.755  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.247   0.686  -0.221  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.751   0.527  -1.276  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.380   0.818  -2.481  0.00  0.00           O+0
HETATM   14  S   UNK     0      -2.403   0.007  -1.185  0.00  0.00           S+0
HETATM   15  C   UNK     0      -3.243  -0.042   0.344  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.697  -0.532   0.205  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.727  -1.868  -0.345  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.203  -2.973   0.395  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.213  -4.314  -0.213  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.620  -2.829   1.566  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.505   0.414  -0.583  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.113   0.012  -1.600  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.632   1.756  -0.255  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.411   2.664  -1.017  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.143   1.353   1.018  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.873   1.260   2.009  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.318   2.874   0.909  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.710   3.354   2.269  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.319   4.525   2.354  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.642   5.396   1.211  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.442   4.796  -0.133  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.417   3.266  -0.012  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.002  -0.622  -0.036  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.280  -1.725   0.610  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.308  -1.019  -1.368  0.00  0.00           O+0
HETATM   36  H   UNK     0       8.559  -3.461   0.991  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.130  -3.170  -0.736  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.279  -1.910   0.177  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.926  -4.628  -0.163  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.951  -3.535  -1.568  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.936  -2.878   1.245  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.050  -1.680  -0.162  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.457  -4.300   0.006  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.453  -3.210  -1.438  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.453  -2.600   1.392  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.453  -2.951  -0.032  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.433  -0.599   0.309  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.414  -0.843  -1.152  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.412  -0.413   1.650  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.443   2.051  -1.595  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.799  -0.729   1.073  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.322   0.940   0.880  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.100  -0.564   1.234  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.387  -2.024  -1.317  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.301  -4.306  -1.320  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.311  -4.907   0.103  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.119  -4.840   0.201  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.054   2.041  -1.677  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.109   3.147  -0.280  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.809   3.387  -1.563  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.062   0.954   1.447  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.182   2.108   2.341  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.658   3.351   0.657  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.529   2.804   3.181  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.612   4.886   3.363  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.128   6.389   1.293  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.739   5.659   1.286  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.224   5.041  -0.868  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.464   5.160  -0.562  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.385   3.033   0.508  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.444   2.807  -0.990  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.805  -2.189   1.478  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.130  -2.553  -0.125  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.729  -1.387   0.868  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.605  -0.201  -1.823  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   33   49                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   50                                                  
CONECT   11   10   12   25   33                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   51   52                                             
CONECT   16   15   17   21   53                                             
CONECT   17   16   18   54                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   55   56   57                                             
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   58   59   60                                             
CONECT   25   11   26   27   61                                             
CONECT   26   25   62                                                       
CONECT   27   25   28   32   63                                             
CONECT   28   27   29   64                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31   66   67                                             
CONECT   31   30   32   68   69                                             
CONECT   32   31   27   70   71                                             
CONECT   33   11   34   35    7                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

RDKit          3D

75 76  0  0  0  0  0  0  0  0999 V2000
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    3.2990    1.9844    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4431    2.0513   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.7290    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.9403    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -0.5638    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -2.0240   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -4.3063   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -4.9075    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -4.8396    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    2.0412   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089    3.1473   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    3.3872   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.9537    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.1084    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    3.3513    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    2.8041    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    4.8863    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    6.3889    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    5.6594    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    5.0412   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    5.1596   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.0332    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.8067   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -2.1890    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -2.5528   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.3873    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.2011   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  6
 33  7  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
 10 50  1  0
 15 51  1  0
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 17 54  1  0
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 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R)-3-[(2R,3S,4R)-2-[(S)-[(1S)-Cyclohex-2-en-1-yl](hydroxy)methyl]-4-hexyl-3,5-dihydroxy-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonylsulfanyl]-1-methoxy-1-oxopropan-2-yl]ethanimidate	Generator
N-[(2R)-3-[(2R,3S,4R)-2-[(S)-[(1S)-Cyclohex-2-en-1-yl](hydroxy)methyl]-4-hexyl-3,5-dihydroxy-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonylsulphanyl]-1-methoxy-1-oxopropan-2-yl]ethanimidate	Generator
N-[(2R)-3-[(2R,3S,4R)-2-[(S)-[(1S)-Cyclohex-2-en-1-yl](hydroxy)methyl]-4-hexyl-3,5-dihydroxy-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonylsulphanyl]-1-methoxy-1-oxopropan-2-yl]ethanimidic acid	Generator

Chemical Formula

C₂₅H₄₀N₂O₇S

Average Mass

512.6600 Da

Monoisotopic Mass

512.25562 Da

IUPAC Name

methyl (2R)-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl](hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]-2-acetamidopropanoate

Traditional Name

methyl (2R)-3-[(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]-2-acetamidopropanoate

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H]1C(=O)N[C@@]([C@@H](O)[C@H]2CCCC=C2)(C(=O)SC[C@H](NC(C)=O)C(=O)OC)[C@@]1(C)O

InChI Identifier

InChI=1S/C25H40N2O7S/c1-5-6-7-11-14-18-21(30)27-25(24(18,3)33,20(29)17-12-9-8-10-13-17)23(32)35-15-19(22(31)34-4)26-16(2)28/h9,12,17-20,29,33H,5-8,10-11,13-15H2,1-4H3,(H,26,28)(H,27,30)/t17-,18+,19+,20+,24+,25+/m1/s1

InChI Key

GMTRMEITDRYTSO-YNCBRICXSA-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
Streptomyces sp.	NPAtlas	17249727

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Acetamide
Tertiary alcohol
Methyl ester
Carboxamide group
Carboxylic acid ester
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Carbothioic s-ester
Thiocarboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Sulfenyl compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.28	ALOGPS
logP	1.93	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.66	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	133.56 m³·mol⁻¹	ChemAxon
Polarizability	55.66 Å³	ChemAxon
Number of Rings	2	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

NPA010775

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038771

Chemspider ID

17267200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cinnabaramide G (NP0006843)

MOL for NP0006843 (Cinnabaramide G)

3D MOL for NP0006843 (Cinnabaramide G)

3D SDF for NP0006843 (Cinnabaramide G)

3D-SDF for NP0006843 (Cinnabaramide G)

PDB for NP0006843 (Cinnabaramide G)

3D PDB for NP0006843 (Cinnabaramide G)

SMILES for NP0006843 (Cinnabaramide G)

INCHI for NP0006843 (Cinnabaramide G)

Structure for NP0006843 (Cinnabaramide G)

3D Structure for NP0006843 (Cinnabaramide G)