NP-MRD: Showing NP-Card for Cystomanamide C (NP0012730)

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Record Information

Version

2.0

Created at

2021-01-05 22:02:02 UTC

Updated at

2021-07-15 17:12:33 UTC

NP-MRD ID

NP0012730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cystomanamide C

Provided By

NPAtlas

Description

Cystomanamide C is found in Cystobacter and Cystobacter fuscus. Cystomanamide C was first documented in 2014 (PMID: 24735013). Based on a literature review very few articles have been published on Cystomanamide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012122003D          

108109  0  0  0  0            999 V2000
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   -7.6862    5.1013   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    2.6237   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581    3.0878    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 32  1  0  0  0  0
 53 45  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  6  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  4 62  1  0  0  0  0
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  5 64  1  0  0  0  0
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  6 66  1  0  0  0  0
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  9 72  1  6  0  0  0
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 50104  1  0  0  0  0
 51105  1  1  0  0  0
 52106  1  0  0  0  0
 53107  1  6  0  0  0
 54108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012730

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H54N6O14/c1-17(2)9-5-3-8-12-19(37-16-34(53)29(47)27(45)21(41)15-54-34)13-23(43)38-20(14-22(35)42)31(49)39-24(28(46)30(36)48)32(50)40-25(33(51)52)26(44)18-10-6-4-7-11-18/h4,6-7,10-11,17,19-21,24-29,37,41,44-47,53H,3,5,8-9,12-16H2,1-2H3,(H2,35,42)(H2,36,48)(H,38,43)(H,39,49)(H,40,50)(H,51,52)/t19-,20-,21-,24+,25-,26+,27-,28-,29+,34-/m1/s1

> <INCHI_KEY>
ZQVAGUCMGLTYLM-XYGWJPTCSA-N

> <FORMULA>
C34H54N6O14

> <MOLECULAR_WEIGHT>
770.834

> <EXACT_MASS>
770.369800443

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.36939164087282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(2S,3R)-3-carbamoyl-2-[(2R)-3-carbamoyl-2-[(3R)-9-methyl-3-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)decanamido]propanamido]-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-6.2265904833428065

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.633435965263137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2623984785849367

> <JCHEM_PKA_STRONGEST_BASIC>
8.165097274441417

> <JCHEM_POLAR_SURFACE_AREA>
353.42

> <JCHEM_REFRACTIVITY>
184.8454

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(2S,3R)-3-carbamoyl-2-[(2R)-3-carbamoyl-2-[(3R)-9-methyl-3-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)decanamido]propanamido]-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
   -8.1763   -5.1942   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124   -4.0725   -0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9246   -4.1578    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857   -4.2349   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -3.1675    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -3.3606    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -2.3131    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -0.9129    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -0.5781    0.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0892   -0.7895    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -0.4579   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.0637   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.7257    0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4237   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105   -1.6443   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -2.7357   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -3.7309   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -2.8046   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.2599   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.4799    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.6576   -1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.3414   -1.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3452    0.5628   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -0.4891    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    0.9506    0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491    0.2615    1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878   -0.1604    2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.0929    2.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118   -0.9153    3.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676   -0.8559    0.9668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3663   -1.8184    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7824    0.8195    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689    1.0735   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    0.0455   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0169   -1.2483   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9414   -1.4956   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.7677   -0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5474    2.8431    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    3.6186   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    4.3355    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    3.7298   -1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    0.6965    0.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.7864    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    3.1095    0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7827    4.1131    1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.3902   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    4.1767   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    5.1923   -1.0498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3372    5.8461   -2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    4.5375   -0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0632    4.5881   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    3.0951   -0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2598    2.4298    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2770   -5.3366   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -4.9189   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7043   -6.1364   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9918   -3.1130   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387   -4.8996    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -3.1754    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667   -4.3839    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687   -5.2565    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -4.1056   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187   -3.1934    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -2.2019    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -3.4626    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -4.3401    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -2.5454    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695   -2.3985    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.2504    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -0.6378    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.3159   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -0.1237    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -1.8453    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -1.1621    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.2545   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -2.0733   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.2944   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -4.0778    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -4.1259   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    0.4295   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.3686   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    1.8430    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    1.0713    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -1.9298    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6102   -1.3993    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.6403    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3021    1.6145    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2018    2.1050   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403    0.2638   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5362   -2.0170   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942   -2.5269   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    3.1377   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    3.6326    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    4.1300    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    5.0861    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    0.7339   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    1.6512    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    1.8232    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    4.2532    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    3.6091   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    4.7468   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    5.9823   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    5.2147   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    4.9989    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862    5.1013   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    2.6237   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581    3.0878    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 22 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
  9 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 37 32  1  0
 53 45  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  6
 10 73  1  0
 10 74  1  0
 13 75  1  0
 14 76  1  6
 15 77  1  0
 15 78  1  0
 17 79  1  0
 17 80  1  0
 21 81  1  0
 22 82  1  6
 25 83  1  0
 26 84  1  1
 29 85  1  0
 30 86  1  1
 31 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  6
 39 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 46100  1  0
 48101  1  0
 48102  1  0
 49103  1  1
 50104  1  0
 51105  1  1
 52106  1  0
 53107  1  6
 54108  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      -8.176  -5.194  -1.588  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.912  -4.072  -0.584  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.925  -4.158   0.509  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.486  -4.235  -0.103  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.128  -3.167   0.902  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.690  -3.361   1.358  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.310  -2.313   2.369  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.406  -0.913   1.873  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.541  -0.578   0.704  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.089  -0.790   1.054  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.187  -0.458  -0.065  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.635   0.064  -1.115  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.194  -0.726   0.033  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.143  -0.424  -1.020  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.510  -1.644  -1.813  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.115  -2.736  -1.042  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.237  -3.731  -0.487  0.00  0.00           N+0
HETATM   18  O   UNK     0       3.334  -2.805  -0.871  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.358   0.260  -0.540  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.457   0.480   0.690  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.374   0.658  -1.424  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.613   1.341  -1.066  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.345   0.563  -0.018  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.819  -0.489   0.417  0.00  0.00           O+0
HETATM   25  N   UNK     0       6.588   0.951   0.500  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.349   0.262   1.517  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.488  -0.160   2.657  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.292   0.093   2.788  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.112  -0.915   3.669  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.168  -0.856   0.967  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.366  -1.818   0.327  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.316  -0.453   0.141  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.782   0.820   0.004  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.869   1.073  -0.817  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.479   0.046  -1.494  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.017  -1.248  -1.365  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.941  -1.496  -0.552  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.329   2.768  -0.656  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.547   2.843   0.479  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.504   3.619  -0.605  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.871   4.335   0.550  0.00  0.00           N+0
HETATM   42  O   UNK     0       6.242   3.730  -1.640  0.00  0.00           O+0
HETATM   43  N   UNK     0      -3.846   0.697   0.162  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.648   1.786   1.057  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.992   3.110   0.411  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.783   4.113   1.352  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.172   3.390  -0.676  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.790   4.177  -1.611  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.738   5.192  -1.050  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.337   5.846  -2.129  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.847   4.537  -0.250  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.063   4.588  -0.928  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.430   3.095  -0.056  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.260   2.430   0.834  0.00  0.00           O+0
HETATM   55  H   UNK     0      -9.277  -5.337  -1.734  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.711  -4.919  -2.552  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.704  -6.136  -1.199  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.992  -3.113  -1.147  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.739  -4.900   0.300  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.464  -3.175   0.576  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.467  -4.384   1.493  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.369  -5.256   0.314  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.840  -4.106  -0.994  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.819  -3.193   1.746  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.154  -2.202   0.351  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.990  -3.463   0.532  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.688  -4.340   1.910  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.346  -2.545   2.866  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.069  -2.398   3.203  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.081  -0.250   2.723  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.469  -0.638   1.704  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.745  -1.316  -0.147  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.808  -0.124   1.900  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.949  -1.845   1.312  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.558  -1.162   0.907  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.562   0.255  -1.726  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.613  -2.073  -2.344  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.166  -1.294  -2.646  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.320  -4.078   0.487  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.480  -4.126  -1.081  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.205   0.430  -2.458  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.245   1.369  -1.972  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.001   1.843   0.078  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.980   1.071   1.990  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.244  -1.930   3.539  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.610  -1.399   1.855  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.267  -2.640   0.861  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.302   1.615   0.542  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.202   2.105  -0.891  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.340   0.264  -2.142  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.536  -2.017  -1.922  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.594  -2.527  -0.466  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.635   3.138  -1.505  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.961   3.633   0.515  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.778   4.130   1.064  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.287   5.086   0.953  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.679   0.734  -0.429  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.356   1.651   1.906  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.598   1.823   1.365  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.783   4.253   1.359  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.306   3.609  -2.418  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.979   4.747  -2.143  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.222   5.982  -0.466  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.028   5.215  -2.486  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.899   4.999   0.760  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.686   5.101  -0.344  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.484   2.624  -1.081  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.558   3.088   1.514  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3    4   58                                             
CONECT    3    2   59   60   61                                             
CONECT    4    2    5   62   63                                             
CONECT    5    4    6   64   65                                             
CONECT    6    5    7   66   67                                             
CONECT    7    6    8   68   69                                             
CONECT    8    7    9   70   71                                             
CONECT    9    8   10   43   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   75                                                  
CONECT   14   13   15   19   76                                             
CONECT   15   14   16   77   78                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   79   80                                                  
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   81                                                  
CONECT   22   21   23   38   82                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   83                                                  
CONECT   26   25   27   30   84                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   85                                                       
CONECT   30   26   31   32   86                                             
CONECT   31   30   87                                                       
CONECT   32   30   33   37                                                  
CONECT   33   32   34   88                                                  
CONECT   34   33   35   89                                                  
CONECT   35   34   36   90                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   32   92                                                  
CONECT   38   22   39   40   93                                             
CONECT   39   38   94                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40   95   96                                                  
CONECT   42   40                                                            
CONECT   43    9   44   97                                                  
CONECT   44   43   45   98   99                                             
CONECT   45   44   46   47   53                                             
CONECT   46   45  100                                                       
CONECT   47   45   48                                                       
CONECT   48   47   49  101  102                                             
CONECT   49   48   50   51  103                                             
CONECT   50   49  104                                                       
CONECT   51   49   52   53  105                                             
CONECT   52   51  106                                                       
CONECT   53   51   54   45  107                                             
CONECT   54   53  108                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   46                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  218    0
END

RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
   -8.1763   -5.1942   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124   -4.0725   -0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9246   -4.1578    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857   -4.2349   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -3.1675    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -3.3606    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -2.3131    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -0.9129    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -0.5781    0.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0892   -0.7895    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -0.4579   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.0637   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.7257    0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4237   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105   -1.6443   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -2.7357   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -3.7309   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -2.8046   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.2599   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.4799    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.6576   -1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.3414   -1.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3452    0.5628   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8712    4.3355    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    3.7298   -1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S)-2-{[(2S,3R)-1,3-dihydroxy-2-{[(2R)-1-hydroxy-2-{[(3R)-1-hydroxy-9-methyl-3-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)decylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxy-3-phenylpropanoate	Generator

Chemical Formula

C₃₄H₅₄N₆O₁₄

Average Mass

770.8340 Da

Monoisotopic Mass

770.36980 Da

IUPAC Name

(2R,3S)-2-[(2S,3R)-3-carbamoyl-2-[(2R)-3-carbamoyl-2-[(3R)-9-methyl-3-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)decanamido]propanamido]-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCC[C@H](CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@@H](O)C1=CC=CC=C1)C(O)=O)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H54N6O14/c1-17(2)9-5-3-8-12-19(37-16-34(53)29(47)27(45)21(41)15-54-34)13-23(43)38-20(14-22(35)42)31(49)39-24(28(46)30(36)48)32(50)40-25(33(51)52)26(44)18-10-6-4-7-11-18/h4,6-7,10-11,17,19-21,24-29,37,41,44-47,53H,3,5,8-9,12-16H2,1-2H3,(H2,35,42)(H2,36,48)(H,38,43)(H,39,49)(H,40,50)(H,51,52)/t19-,20-,21-,24+,25-,26+,27-,28-,29+,34-/m1/s1

InChI Key

ZQVAGUCMGLTYLM-XYGWJPTCSA-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
Cystobacter	NPAtlas	24735013
Cystobacter fuscus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.57	ALOGPS
logP	-6.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.42 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	184.85 m³·mol⁻¹	ChemAxon
Polarizability	78.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005786

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102129781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Etzbach L, Plaza A, Garcia R, Baumann S, Muller R: Cystomanamides: structure and biosynthetic pathway of a family of glycosylated lipopeptides from myxobacteria. Org Lett. 2014 May 2;16(9):2414-7. doi: 10.1021/ol500779s. Epub 2014 Apr 15. [PubMed:24735013 ]

Showing NP-Card for Cystomanamide C (NP0012730)

MOL for NP0012730 (Cystomanamide C)

3D MOL for NP0012730 (Cystomanamide C)

3D SDF for NP0012730 (Cystomanamide C)

3D-SDF for NP0012730 (Cystomanamide C)

PDB for NP0012730 (Cystomanamide C)

3D PDB for NP0012730 (Cystomanamide C)

SMILES for NP0012730 (Cystomanamide C)

INCHI for NP0012730 (Cystomanamide C)

Structure for NP0012730 (Cystomanamide C)

3D Structure for NP0012730 (Cystomanamide C)