Np mrd loader

Showing NP-Card for Lipovelutibol D (NP0017536)

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Record Information
Version2.0
Created at2021-01-06 02:13:57 UTC
Updated at2021-07-15 17:25:45 UTC
NP-MRD IDNP0017536
Secondary Accession NumbersNone
Natural Product Identification
Common NameLipovelutibol D
Provided ByNPAtlasNPAtlas Logo
Description Lipovelutibol D is found in Trichoderma velutinum. Based on a literature review very few articles have been published on Lipovelutibol D.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017536 (Lipovelutibol D)


  Mrv1652307042107263D          

126125  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0017536 (Lipovelutibol D)

     RDKit          3D

126125  0  0  0  0  0  0  0  0999 V2000
   15.6452   -1.0099   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   -1.4357   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0857   -0.1802   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680   -0.4055    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -1.1480   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8364   -1.4077    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161   -0.1502    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652    0.7293    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    0.3728   -0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    2.0339    0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638    2.9460   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    2.5117   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0017536 (Lipovelutibol D)


  Mrv1652307042107263D          

126125  0  0  0  0            999 V2000
   15.6452   -1.0099   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   -1.4357   -1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0680   -0.4055    0.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8956   -1.1480   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8364   -1.4077    0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3161   -0.1502    1.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.3941   -0.9453   -3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2653   -1.2452   -3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328   -1.0141   -4.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    1.4010    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4592    1.9037    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.5310    1.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1750    0.6163    2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7240   -1.7905   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450   -0.1120   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6203   -0.7862   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0805   -2.0824   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   -1.9389   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9077    0.4547   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    0.4884   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5711   -0.9467    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8025    0.5961    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2696   -2.1584   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130   -0.6088   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037   -2.0867    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873   -1.9020    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -0.4468    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755    0.3975    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    2.3533    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348    3.0169   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551    3.9914    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808    0.6583    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.8821   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -1.0309   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -0.3517   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -0.1750   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    0.7005   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -0.1282    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    1.3208    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    2.0804    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    3.1302    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    3.5959    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    4.7767    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    3.7822    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.9599    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    1.6866   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1770   -0.6802    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4377   -3.6324    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -3.1306    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3630   -3.0732    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.7231   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6794   -2.3715   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -3.6855   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55125  1  0  0  0  0
 55126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017536

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H71N7O9/c1-12-15-16-17-18-19-30(47)40-22-31(48)41-26(9)33(49)43-28(20-23(4)5)35(51)46-39(11,14-3)38(55)42-27(10)34(50)45-32(25(8)13-2)36(52)44-29(37(53)54)21-24(6)7/h23-29,32H,12-22H2,1-11H3,(H,40,47)(H,41,48)(H,42,55)(H,43,49)(H,44,52)(H,45,50)(H,46,51)(H,53,54)/t25-,26-,27-,28-,29-,32-,39+/m0/s1

> <INCHI_KEY>
SSGQHFJTHCQUEQ-YWCSKZJWSA-N

> <FORMULA>
C39H71N7O9

> <MOLECULAR_WEIGHT>
782.037

> <EXACT_MASS>
781.531326894

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.45344405365134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-methyl-2-[(2S,3S)-3-methyl-2-[(2S)-2-[(2R)-2-methyl-2-[(2S)-4-methyl-2-[(2S)-2-(2-octanamidoacetamido)propanamido]pentanamido]butanamido]propanamido]pentanamido]pentanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.171208713999998

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.76264360445035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.183546956800584

> <JCHEM_POLAR_SURFACE_AREA>
240.99999999999997

> <JCHEM_REFRACTIVITY>
207.04460000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-methyl-2-[(2S,3S)-3-methyl-2-[(2S)-2-[(2R)-2-methyl-2-[(2S)-4-methyl-2-[(2S)-2-(2-octanamidoacetamido)propanamido]pentanamido]butanamido]propanamido]pentanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017536 (Lipovelutibol D)

     RDKit          3D

126125  0  0  0  0  0  0  0  0999 V2000
   15.6452   -1.0099   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   -1.4357   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0857   -0.1802   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680   -0.4055    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -1.1480   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8364   -1.4077    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161   -0.1502    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652    0.7293    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    0.3728   -0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    2.0339    0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638    2.9460   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    2.5117   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    3.3096   -1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    1.3335   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    1.0611   -0.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5241   -0.2236   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    0.7909    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    0.7095    1.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    0.6250    0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.3572    1.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6267    1.6252    1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    2.6530    0.9858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6245    3.8159    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    2.3180    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.6213    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.0649   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -1.0639    1.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328   -2.0431    1.5698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6930   -2.2320    2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -3.3222    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -4.4682    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -1.5832    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.5289   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0017536 (Lipovelutibol D)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      15.645  -1.010  -2.564  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.620  -1.436  -1.511  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.086  -0.180  -0.898  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.068  -0.406   0.187  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.896  -1.148  -0.371  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.836  -1.408   0.688  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.316  -0.150   1.294  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.665   0.729   0.291  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.441   0.373  -0.873  0.00  0.00           O+0
HETATM   10  N   UNK     0       9.306   2.034   0.742  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.664   2.946  -0.148  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.341   2.512  -0.600  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.751   3.310  -1.414  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.658   1.333  -0.242  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.340   1.061  -0.775  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.524  -0.224  -1.617  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.382   0.791   0.330  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.799   0.710   1.515  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.014   0.625   0.083  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.088   0.357   1.137  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.627   1.625   1.822  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.996   2.653   0.986  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.625   3.816   1.926  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.232   2.318   0.236  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.038  -0.621   0.829  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.984  -1.065  -0.356  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.121  -1.064   1.816  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.933  -2.043   1.570  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.693  -2.232   2.885  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.263  -3.322   1.158  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.174  -4.468   0.869  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.852  -1.583   0.534  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.545  -0.529  -0.127  0.00  0.00           O+0
HETATM   34  N   UNK     0      -3.067  -2.231   0.219  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.928  -1.664  -0.843  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.054  -2.719  -1.905  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.249  -1.355  -0.215  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.641  -2.014   0.793  0.00  0.00           O+0
HETATM   39  N   UNK     0      -6.023  -0.326  -0.770  0.00  0.00           N+0
HETATM   40  C   UNK     0      -7.321  -0.014  -0.168  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.313  -0.099  -1.306  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.776   0.107  -2.449  0.00  0.00           O+0
HETATM   43  N   UNK     0      -9.670  -0.381  -1.096  0.00  0.00           N+0
HETATM   44  C   UNK     0     -10.747  -0.518  -2.009  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.680   0.630  -2.120  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.388   0.998  -0.834  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.308   2.196  -1.109  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.268  -0.094  -0.324  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.394  -0.945  -3.397  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.265  -1.245  -3.777  0.00  0.00           O+0
HETATM   51  O   UNK     0     -11.433  -1.014  -4.357  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.233   1.401   0.376  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.459   1.904   1.042  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.071   1.531   1.331  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.175   0.616   2.530  0.00  0.00           C+0
HETATM   56  H   UNK     0      15.724  -1.791  -3.331  0.00  0.00           H+0
HETATM   57  H   UNK     0      15.245  -0.112  -3.073  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.620  -0.786  -2.081  0.00  0.00           H+0
HETATM   59  H   UNK     0      15.081  -2.082  -0.747  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.762  -1.939  -2.042  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.908   0.455  -0.459  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.612   0.488  -1.659  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.571  -0.947   1.017  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.803   0.596   0.578  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.270  -2.158  -0.692  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.513  -0.609  -1.250  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.204  -2.087   1.465  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.987  -1.902   0.132  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.517  -0.447   2.018  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.075   0.398   1.890  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.496   2.353   1.724  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.335   3.017  -1.053  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.655   3.991   0.266  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.081   0.658   0.409  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.016   1.882  -1.429  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.632  -1.031  -0.868  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.695  -0.352  -2.327  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.465  -0.175  -2.191  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.662   0.701  -0.895  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.734  -0.128   1.958  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.957   1.321   2.656  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.508   2.080   2.328  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.779   3.130   0.311  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.412   3.596   2.271  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.682   4.777   1.400  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.256   3.782   2.836  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.070   1.960   0.862  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.085   1.687  -0.652  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.617   3.298  -0.196  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.177  -0.680   2.805  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.225  -1.633   3.697  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.580  -3.289   3.173  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.734  -1.884   2.782  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.438  -3.632   1.978  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.358  -3.131   0.266  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.589  -5.433   0.827  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.914  -4.639   1.665  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.641  -4.401  -0.143  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.363  -3.073   0.724  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.518  -0.723  -1.241  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.041  -2.899  -2.313  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.679  -2.372  -2.763  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.395  -3.686  -1.498  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.730   0.236  -1.583  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.533  -0.703   0.644  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.918  -0.541  -0.047  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.345  -1.429  -1.652  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.501   0.316  -2.825  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.214   1.518  -2.594  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.705   1.313  -0.025  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.710   3.108  -1.363  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.962   2.362  -0.231  0.00  0.00           H+0
HETATM  113  H   UNK     0     -13.919   1.935  -1.977  0.00  0.00           H+0
HETATM  114  H   UNK     0     -13.854  -0.585  -1.152  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.771  -0.828   0.335  0.00  0.00           H+0
HETATM  116  H   UNK     0     -14.066   0.393   0.315  0.00  0.00           H+0
HETATM  117  H   UNK     0     -11.419  -1.787  -5.032  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.992   2.079  -0.498  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.188   2.440   1.993  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.992   2.693   0.443  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.125   1.087   1.367  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.021   2.612   1.677  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.110   1.332   0.814  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.098   0.022   2.508  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.199   1.221   3.470  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.255  -0.013   2.605  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   71                                                  
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   74                                                  
CONECT   15   14   16   17   75                                             
CONECT   16   15   76   77   78                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   79                                                  
CONECT   20   19   21   25   80                                             
CONECT   21   20   22   81   82                                             
CONECT   22   21   23   24   83                                             
CONECT   23   22   84   85   86                                             
CONECT   24   22   87   88   89                                             
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   90                                                  
CONECT   28   27   29   30   32                                             
CONECT   29   28   91   92   93                                             
CONECT   30   28   31   94   95                                             
CONECT   31   30   96   97   98                                             
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   99                                                  
CONECT   35   34   36   37  100                                             
CONECT   36   35  101  102  103                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  104                                                  
CONECT   40   39   41   52  105                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  106                                                  
CONECT   44   43   45   49  107                                             
CONECT   45   44   46  108  109                                             
CONECT   46   45   47   48  110                                             
CONECT   47   46  111  112  113                                             
CONECT   48   46  114  115  116                                             
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  117                                                       
CONECT   52   40   53   54  118                                             
CONECT   53   52  119  120  121                                             
CONECT   54   52   55  122  123                                             
CONECT   55   54  124  125  126                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   27                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   55                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  250    0
END
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3D PDB for NP0017536 (Lipovelutibol D)

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SMILES for NP0017536 (Lipovelutibol D)
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([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])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0017536 (Lipovelutibol D)
InChI=1S/C39H71N7O9/c1-12-15-16-17-18-19-30(47)40-22-31(48)41-26(9)33(49)43-28(20-23(4)5)35(51)46-39(11,14-3)38(55)42-27(10)34(50)45-32(25(8)13-2)36(52)44-29(37(53)54)21-24(6)7/h23-29,32H,12-22H2,1-11H3,(H,40,47)(H,41,48)(H,42,55)(H,43,49)(H,44,52)(H,45,50)(H,46,51)(H,53,54)/t25-,26-,27-,28-,29-,32-,39+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-{[(2S,3S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyoctylidene)amino]ethylidene}amino)propylidene]amino}-4-methylpentylidene]amino}-2-methylbutylidene]amino}propylidene]amino}-3-methylpentylidene]amino}-4-methylpentanoateGenerator
Chemical FormulaC39H71N7O9
Average Mass782.0370 Da
Monoisotopic Mass781.53133 Da
IUPAC Name(2S)-4-methyl-2-[(2S,3S)-3-methyl-2-[(2S)-2-[(2R)-2-methyl-2-[(2S)-4-methyl-2-[(2S)-2-(2-octanamidoacetamido)propanamido]pentanamido]butanamido]propanamido]pentanamido]pentanoic acid
Traditional Name(2S)-4-methyl-2-[(2S,3S)-3-methyl-2-[(2S)-2-[(2R)-2-methyl-2-[(2S)-4-methyl-2-[(2S)-2-(2-octanamidoacetamido)propanamido]pentanamido]butanamido]propanamido]pentanamido]pentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C39H71N7O9/c1-12-15-16-17-18-19-30(47)40-22-31(48)41-26(9)33(49)43-28(20-23(4)5)35(51)46-39(11,14-3)38(55)42-27(10)34(50)45-32(25(8)13-2)36(52)44-29(37(53)54)21-24(6)7/h23-29,32H,12-22H2,1-11H3,(H,40,47)(H,41,48)(H,42,55)(H,43,49)(H,44,52)(H,45,50)(H,46,51)(H,53,54)/t25-,26-,27-,28-,29-,32-,39+/m0/s1
InChI KeySSGQHFJTHCQUEQ-YWCSKZJWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trichoderma velutinumNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.15ALOGPS
logP3.17ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area241 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity207.04 m³·mol⁻¹ChemAxon
Polarizability88.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA022546  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440570  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589890  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References