NP-MRD: Showing NP-Card for mollamide F (NP0036919)

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Record Information

Version

2.0

Created at

2021-06-20 19:58:07 UTC

Updated at

2021-06-30 00:08:49 UTC

NP-MRD ID

NP0036919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mollamide F

Provided By

JEOL Database JEOL Logo

Description

Mollamide F belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. mollamide F is found in Didemnum molle. mollamide F was first documented in 2012 (Lu, Z., et al.). Based on a literature review very few articles have been published on Mollamide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121583D          

 91 95  0  0  0  0            999 V2000
    3.8507    1.1442    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    2.0797    0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7637    2.7195    1.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0823    3.0024    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.9733    0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7024    2.8036    1.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    2.7769    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7431    1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.5527    0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0788    1.8303   -0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3527    0.5843   -1.4286 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.5136   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    1.1379   -0.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.2553   -2.9258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6698    0.6698   -4.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4894    1.5752   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.8938   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    3.7231   -3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    3.2459   -3.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    1.9384   -3.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1069   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.0899   -2.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.4592   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.1197   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -3.0662   -1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739   -4.2909   -1.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8667   -5.1660   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3561   -4.9559    0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7537   -3.5847   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -2.7485    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.6094    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -3.2695    2.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0575   -4.2908    1.9652 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6921    3.2832   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5502    3.8925   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    1.5651   -3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.0886   -4.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.6087   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -2.3211   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -4.0206   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -4.8290   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0248   -6.2163   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -5.6044   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5533   -2.3231    6.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6930    1.1786    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    3.8507    1.1442    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    2.0797    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121583D          

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M  END
> <DATABASE_ID>
NP0036919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]4([H])N=C(SC4([H])[H])[C@@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N6O5S/c1-5-20(4)27-30(42)36-26(19(2)3)33(44)39-16-10-14-25(39)32(43)38-15-9-13-24(38)29(41)34-22(17-21-11-7-6-8-12-21)31-35-23(18-45-31)28(40)37-27/h6-8,11-12,19-20,22-27H,5,9-10,13-18H2,1-4H3,(H,34,41)(H,36,42)(H,37,40)/t20-,22+,23+,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
PCJVGSSHAGXUGI-NIGUMGSVSA-N

> <FORMULA>
C33H46N6O5S

> <MOLECULAR_WEIGHT>
638.83

> <EXACT_MASS>
638.325039779

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.51528874264301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,11S,17S,20S,23S)-2-benzyl-20-[(2S)-butan-2-yl]-17-(propan-2-yl)-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.0^{5,9}.0^{11,15}]hexacos-1(26)-ene-4,10,16,19,22-pentone

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.134212014333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.222705107153095

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.734518139539956

> <JCHEM_PKA_STRONGEST_BASIC>
1.7505954735667273

> <JCHEM_POLAR_SURFACE_AREA>
140.28

> <JCHEM_REFRACTIVITY>
171.15910000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,11S,17S,20S,23S)-2-benzyl-20-[(2S)-butan-2-yl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.0^{5,9}.0^{11,15}]hexacos-1(26)-ene-4,10,16,19,22-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    3.8507    1.1442    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    2.0797    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    2.7195    1.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0823    3.0024    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.9733    0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7024    2.8036    1.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    2.7769    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7431    1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.5527    0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0788    1.8303   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    0.5843   -1.4286 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.5136   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    1.1379   -0.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.2553   -2.9258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6698    0.6698   -4.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    1.5752   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.8938   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    3.7231   -3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    3.2459   -3.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    1.9384   -3.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1069   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.0899   -2.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.4592   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -3.1197   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -3.0662   -1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739   -4.2909   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -5.1660   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -4.9559    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.5847   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -2.7485    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.6094    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0575   -4.2908    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -3.9174    3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8921   -1.0608    3.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.1718    4.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.9123    3.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3486   -0.9823    4.6306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0097   -2.2745    5.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -0.8970    4.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    0.3922    2.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.5343    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -0.3877    0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    0.6859    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.3399    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    1.6886    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.5537   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.8917   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.7066    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    3.5839    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    3.5880    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    2.0837    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    1.8810   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6316    0.7471    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    2.8226   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    1.7280    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.9039   -3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    1.2892   -4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.0545   -4.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    3.2832   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    4.7417   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    3.8925   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    1.5651   -3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.0886   -4.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.6087   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -2.3211   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -4.0206   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -4.8290   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -4.7988   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -6.2163   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7037   -5.3200    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6930    1.1786    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 82  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.851   1.144   1.067  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.948   2.080   0.273  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.764   2.720   1.037  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.082   3.002   2.509  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.414   1.973   0.811  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.702   2.804   1.311  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.026   2.777   0.967  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.710   3.743   1.318  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.647   1.553   0.293  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.079   1.830  -0.147  0.00  0.00           C+0
HETATM   11  S   UNK     0      -4.353   0.584  -1.429  0.00  0.00           S+0
HETATM   12  C   UNK     0      -2.631   0.514  -1.718  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.855   1.138  -0.888  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.108  -0.255  -2.926  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.670   0.670  -4.071  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.489   1.575  -3.793  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.687   2.894  -3.360  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.404   3.723  -3.092  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.702   3.246  -3.260  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.911   1.938  -3.695  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.821   1.107  -3.959  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.028  -1.090  -2.403  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.137  -2.459  -2.281  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.008  -3.120  -2.841  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.118  -3.066  -1.295  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.574  -4.291  -1.902  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.867  -5.166  -0.691  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.356  -4.956   0.187  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.754  -3.585  -0.075  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.484  -2.749   0.740  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.783  -1.609   0.380  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.922  -3.269   2.125  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.058  -4.291   1.965  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.066  -3.917   3.045  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.929  -2.410   3.141  0.00  0.00           C+0
HETATM   36  N   UNK     0      -2.514  -2.187   2.931  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.892  -1.061   3.428  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.534  -0.172   4.001  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.361  -0.912   3.259  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.349  -0.982   4.631  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.010  -2.275   5.384  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.870  -0.897   4.469  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.167   0.392   2.621  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.421   0.534   1.383  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.020  -0.388   0.828  0.00  0.00           O+0
HETATM   46  H   UNK     0       4.588   0.686   0.400  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.295   0.340   1.552  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.406   1.689   1.837  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.579   1.554  -0.615  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.583   2.892  -0.107  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.624   3.707   0.569  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.007   3.584   2.595  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.293   3.588   2.989  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.207   2.084   3.085  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.277   1.881  -0.270  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.468   3.673   1.772  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.632   0.747   1.037  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.192   2.823  -0.596  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.793   1.728   0.674  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.909  -0.904  -3.298  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.522   1.289  -4.381  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.422   0.055  -4.946  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.692   3.283  -3.216  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.238   4.742  -2.751  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.550   3.893  -3.054  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.922   1.565  -3.827  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.000   0.089  -4.298  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.389  -0.609  -1.772  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.625  -2.321  -0.990  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.481  -4.021  -2.451  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.084  -4.829  -2.595  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.764  -4.799  -0.179  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.025  -6.216  -0.950  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.183  -5.604  -0.123  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.143  -5.128   1.244  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.067  -3.675   2.673  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.704  -5.320   2.081  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.530  -4.215   0.978  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.774  -4.382   3.995  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.084  -4.236   2.806  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.268  -2.014   4.102  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.472  -1.905   2.334  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.041  -1.692   2.611  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.025  -0.136   5.251  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.057  -2.334   5.621  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.280  -3.159   4.797  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.553  -2.323   6.334  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.369  -0.959   5.442  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.170   0.047   4.010  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.249  -1.713   3.843  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.693   1.179   2.991  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    4    2    5   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5   44    3    6   55                                             
CONECT    6    7    5   56                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   22   12   15   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   64                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   16   67                                                  
CONECT   22   14   23   68                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   26   23   29   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   29   74   75                                             
CONECT   29   28   30   25                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30                                                            
CONECT   32   30   36   33   76                                             
CONECT   33   32   34   77   78                                             
CONECT   34   33   35   79   80                                             
CONECT   35   34   36   81   82                                             
CONECT   36   37   32   35                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   43   40   37   83                                             
CONECT   40   41   39   42   84                                             
CONECT   41   40   85   86   87                                             
CONECT   42   40   88   89   90                                             
CONECT   43   39   44   91                                                  
CONECT   44   43    5   45                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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 35 82  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₆O₅S

Average Mass

638.8300 Da

Monoisotopic Mass

638.32504 Da

IUPAC Name

(2R,5S,11S,17S,20S,23S)-2-benzyl-20-[(2S)-butan-2-yl]-17-(propan-2-yl)-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.0^{5,9}.0^{11,15}]hexacos-1(26)-ene-4,10,16,19,22-pentone

Traditional Name

(2R,5S,11S,17S,20S,23S)-2-benzyl-20-[(2S)-butan-2-yl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.0^{5,9}.0^{11,15}]hexacos-1(26)-ene-4,10,16,19,22-pentone

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]4([H])N=C(SC4([H])[H])[C@@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C33H46N6O5S/c1-5-20(4)27-30(42)36-26(19(2)3)33(44)39-16-10-14-25(39)32(43)38-15-9-13-24(38)29(41)34-22(17-21-11-7-6-8-12-21)31-35-23(18-45-31)28(40)37-27/h6-8,11-12,19-20,22-27H,5,9-10,13-18H2,1-4H3,(H,34,41)(H,36,42)(H,37,40)/t20-,22+,23+,24-,25-,26-,27-/m0/s1

InChI Key

PCJVGSSHAGXUGI-NIGUMGSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Didemnum molle	JEOL database	Lu, Z., et al, J. Nat. Prod. 75, 1436 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Imidothiolactone
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Meta-thiazoline
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.44	ALOGPS
logP	2.13	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.73	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.16 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28524331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697324

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu, Z., et al. (2012). Lu, Z., et al, J. Nat. Prod. 75, 1436 (2012). J. Nat. Prod..

Showing NP-Card for mollamide F (NP0036919)

MOL for NP0036919 (mollamide F)

3D MOL for NP0036919 (mollamide F)

3D SDF for NP0036919 (mollamide F)

3D-SDF for NP0036919 (mollamide F)

PDB for NP0036919 (mollamide F)

3D PDB for NP0036919 (mollamide F)

SMILES for NP0036919 (mollamide F)

INCHI for NP0036919 (mollamide F)

Structure for NP0036919 (mollamide F)

3D Structure for NP0036919 (mollamide F)