NP-MRD: Showing NP-Card for Solonamide B (NP0010664)

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Record Information

Version

2.0

Created at

2021-01-05 20:06:26 UTC

Updated at

2021-07-15 17:06:44 UTC

NP-MRD ID

NP0010664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solonamide B

Provided By

NPAtlas

Description

(3S,6R,9R,12S,16R)-12-benzyl-5,8,11,14-tetrahydroxy-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Solonamide B is found in Photobacterium sp. Based on a literature review very few articles have been published on (3S,6R,9R,12S,16R)-12-benzyl-5,8,11,14-tetrahydroxy-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 92 93  0  0  0  0            999 V2000
   -4.7705   -4.2246    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -3.6225    0.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0245   -3.8779   -0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1031   -3.4234   -1.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7801   -2.0539   -1.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2111   -1.0652   -0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9468   -1.5613   -0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2403   -1.5173   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.3330   -2.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.6846   -0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -2.2102    0.6836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2814   -3.6137    0.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5545   -3.7391   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -3.8087   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -3.9548   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2215    0.0518    1.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.0880    0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    1.6771    0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2433    2.2994    1.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5902    2.8348    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    3.4985    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    2.0848    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4962    2.9233    0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    2.4826   -1.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5183   -4.0158   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -4.1538   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9332   -3.7935    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    0.4016    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    0.6388   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.8282    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    2.3916   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    1.6374    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 92 93  0  0  0  0  0  0  0  0999 V2000
   -4.7705   -4.2246    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -3.6225    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121333D          

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 39 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N4O6/c1-7-8-10-15-24-19-28(37)34-26(18-23-13-11-9-12-14-23)31(40)35-25(16-20(2)3)30(39)33-22(6)29(38)36-27(17-21(4)5)32(41)42-24/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t22-,24-,25-,26+,27+/m1/s1

> <INCHI_KEY>
HDDHDDSDLAXXTL-MATSHLKWSA-N

> <FORMULA>
C32H50N4O6

> <MOLECULAR_WEIGHT>
586.774

> <EXACT_MASS>
586.373035346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.90711692976943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.152164206333332

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.252934858590017

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.736608845174288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.141156480309065

> <JCHEM_POLAR_SURFACE_AREA>
142.7

> <JCHEM_REFRACTIVITY>
159.45470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 93  0  0  0  0  0  0  0  0999 V2000
   -4.7705   -4.2246    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -3.6225    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -3.8779   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -3.4234   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -2.0539   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -1.0652   -0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9468   -1.5613   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.5173   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.3330   -2.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.6846   -0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -2.2102    0.6836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2814   -3.6137    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -3.7391   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -3.8087   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -3.9548   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -4.0362   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -3.9698   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -3.8216    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.3274    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -1.8012    2.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.0518    1.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.0880    0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    1.6771    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    2.2994    1.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5902    2.8348    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    3.4985    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    2.0848    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    2.1636    2.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    2.9233    0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    2.4826   -1.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1265    3.0247   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.9158   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    3.9665   -2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    2.2625   -1.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    1.8332    0.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0145    2.9366    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    3.9372    0.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4702    3.6463    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    4.8220   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    0.6470    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.7727    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.6096   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   -5.2274    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -3.5616    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -4.3069    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -2.5875    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -4.2109    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -5.0251   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022   -3.5648   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -4.0307   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -3.9942   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.5875   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -2.1028   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.1627   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -2.6435   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.9604    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.4213   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -2.3626    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -4.3318    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -3.8764    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -3.7462   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -4.0158   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -4.1538   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -4.0368    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -3.7935    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    0.4016    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    0.6388   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.8282    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    2.3916   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    1.6374    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894    2.6528    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    2.3062    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    3.9174    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    3.2399    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    4.3549    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    3.8379    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    3.9182    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    1.3751   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.8817   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.2613   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    3.4524   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    2.0746   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    1.4222    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    2.4398    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    3.4806    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    4.6977    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    2.9959    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0675    4.5958    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612    3.1906   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    5.6800   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    5.1862   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    4.2325   -1.2897 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  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 42  6  1  0
 18 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  6
  7 55  1  0
  7 56  1  0
 10 57  1  0
 11 58  1  1
 12 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 21 66  1  0
 22 67  1  6
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
 30 78  1  1
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 37 86  1  1
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.771  -4.225   1.795  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.680  -3.623   0.874  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.024  -3.878  -0.555  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.103  -3.423  -1.584  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.780  -2.054  -1.940  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.211  -1.065  -0.996  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.947  -1.561  -0.388  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.240  -1.517  -1.250  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.103  -1.333  -2.496  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.515  -1.685  -0.650  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.741  -2.210   0.684  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.281  -3.614   0.636  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.555  -3.739  -0.102  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.434  -3.809  -1.490  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.551  -3.955  -2.240  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.801  -4.036  -1.671  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.937  -3.970  -0.310  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.801  -3.822   0.460  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.477  -1.327   1.593  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.447  -1.801   2.297  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.221   0.052   1.788  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.147   1.088   0.791  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.483   1.677   0.462  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.243   2.299   1.567  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.590   2.835   1.048  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.515   3.498   2.117  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.086   2.085   1.087  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.713   2.164   2.287  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.496   2.923   0.101  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.145   2.483  -1.235  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.127   3.025  -2.266  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.222   2.916  -1.623  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.282   3.966  -2.349  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.426   2.263  -1.254  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.761   1.833   0.096  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.014   2.937   1.033  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.039   3.937   0.856  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.470   3.646   0.769  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.708   4.822  -0.369  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.614   0.647   0.162  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.814   0.773   0.457  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.125  -0.610  -0.095  0.00  0.00           O+0
HETATM   43  H   UNK     0      -5.061  -5.227   1.439  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.654  -3.562   1.824  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.390  -4.307   2.833  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.611  -2.587   1.156  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.761  -4.211   1.165  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.140  -5.025  -0.612  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.102  -3.565  -0.758  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.127  -4.031  -1.395  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.432  -3.994  -2.555  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.729  -1.587  -2.432  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.068  -2.103  -2.845  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.918  -0.163  -1.703  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.091  -2.644  -0.100  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.689  -0.960   0.534  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.359  -1.421  -1.202  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.671  -2.363   1.103  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.515  -4.332   0.282  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.526  -3.876   1.704  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.458  -3.746  -1.952  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.518  -4.016  -3.322  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.688  -4.154  -2.290  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.928  -4.037   0.103  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.933  -3.793   1.534  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.063   0.402   2.788  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.800   0.639  -0.206  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.109   0.828   0.062  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.302   2.392  -0.388  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.470   1.637   2.410  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.389   2.653   1.788  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.868   2.306   0.113  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.504   3.917   0.783  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.054   3.240   3.112  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.234   4.355   2.287  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.769   3.838   1.378  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.305   3.918   0.358  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.259   1.375  -1.299  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.657   3.882  -1.800  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.808   2.261  -2.666  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.590   3.452  -3.154  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.130   2.075  -1.997  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.740   1.422   0.458  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.105   2.440   2.055  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.022   3.481   1.165  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.915   4.698   1.698  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.815   2.996   1.614  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.067   4.596   0.988  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.861   3.191  -0.143  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.437   5.680  -0.413  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.670   5.186  -0.312  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.895   4.232  -1.290  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   42   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   57                                                  
CONECT   11   10   12   19   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   13   65                                                  
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   66                                                  
CONECT   22   21   23   27   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   26   70                                             
CONECT   25   24   71   72   73                                             
CONECT   26   24   74   75   76                                             
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   77                                                  
CONECT   30   29   31   32   78                                             
CONECT   31   30   79   80   81                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   82                                                  
CONECT   35   34   36   40   83                                             
CONECT   36   35   37   84   85                                             
CONECT   37   36   38   39   86                                             
CONECT   38   37   87   88   89                                             
CONECT   39   37   90   91   92                                             
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    6                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  186    0
END

RDKit          3D

92 93  0  0  0  0  0  0  0  0999 V2000
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 39 91  1  0
 39 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Solonamide b	MeSH

Chemical Formula

C₃₂H₅₀N₄O₆

Average Mass

586.7740 Da

Monoisotopic Mass

586.37304 Da

IUPAC Name

(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone

Traditional Name

(3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H]1CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1

InChI Identifier

InChI=1S/C32H50N4O6/c1-7-8-10-15-24-19-28(37)34-26(18-23-13-11-9-12-14-23)31(40)35-25(16-20(2)3)30(39)33-22(6)29(38)36-27(17-21(4)5)32(41)42-24/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t22-,24-,25-,26+,27+/m1/s1

InChI Key

HDDHDDSDLAXXTL-MATSHLKWSA-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
Photobacterium sp.	NPAtlas	22363239

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.56	ALOGPS
logP	4.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.45 m³·mol⁻¹	ChemAxon
Polarizability	64.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002195

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122203643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Solonamide B (NP0010664)

MOL for NP0010664 (Solonamide B)

3D MOL for NP0010664 (Solonamide B)

3D SDF for NP0010664 (Solonamide B)

3D-SDF for NP0010664 (Solonamide B)

PDB for NP0010664 (Solonamide B)

3D PDB for NP0010664 (Solonamide B)

SMILES for NP0010664 (Solonamide B)

INCHI for NP0010664 (Solonamide B)

Structure for NP0010664 (Solonamide B)

3D Structure for NP0010664 (Solonamide B)