NP-MRD: Showing NP-Card for 3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid (NP0147402)

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Record Information

Version

2.0

Created at

2022-09-02 02:59:57 UTC

Updated at

2022-09-02 02:59:58 UTC

NP-MRD ID

NP0147402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid

Description

MBA 028-24 A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on MBA 028-24 A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204592D          

 76 77  0  0  0  0            999 V2000
   -8.9998    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2853    1.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    1.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0729    2.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8684    8.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8340    8.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    8.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3766    4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2505   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    5.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 18 19  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 39 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 42 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END

     RDKit          3D

171172  0  0  0  0  0  0  0  0999 V2000
   15.1331    2.5381   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509    1.6643   -0.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0692    0.5347   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7497   -0.6813   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1150   -0.6238    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8402    1.5633    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3728    1.2325   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310   -0.0337    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909   -0.3155    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5862    0.0218    0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1543   -0.4405    0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8451   -3.1221   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -3.8600   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -4.0291    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022204592D          

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    6.3734   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    5.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 50 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 16 70  1  0  0  0  0
 70 71  1  0  0  0  0
 45 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 42 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCC\C=C\CCCC(C)C1OC(=O)\C=C/C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)CC(CC(O)C(C)C(O)\C(C)=C/C=C\C1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)28-41(74-51(70)31-49(67)68)26-40(60)27-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14-,21-17-,22-15-,35-20-

> <INCHI_KEY>
HDOKBFXOVUVKJX-FGMPRJMCSA-N

> <FORMULA>
C56H95N3O17

> <MOLECULAR_WEIGHT>
1082.38

> <EXACT_MASS>
1081.666148611

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
118.54542555537496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(10Z,12Z,18Z,20Z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6E)-10-(N'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.2551041692817

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.935503926091206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4641607739667983

> <JCHEM_PKA_STRONGEST_BASIC>
12.408739625173942

> <JCHEM_POLAR_SURFACE_AREA>
349.3400000000001

> <JCHEM_REFRACTIVITY>
301.67959999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(10Z,12Z,18Z,20Z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6E)-10-(N'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.800   1.318   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -15.466   2.088   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -14.132   1.318   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.132  -0.222   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -12.799   2.088   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -11.465   1.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.131   2.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.798   1.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.464   2.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.130   1.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.796   2.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.463   1.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.129   2.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.795   1.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.795  -0.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.538   2.088   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.105   3.487   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.481   4.980   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.003   4.744   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.576   6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.387   8.046   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.080   9.513   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.809  10.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.774  12.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.669  13.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.944  13.072   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.054  14.329   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.277  13.842   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.730  14.354   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.354  15.847   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.252  14.590   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.157  16.127   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.791  14.542   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.980  16.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.295  14.213   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.713  13.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.997  12.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.963  13.962   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.103  11.690   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.272  12.692   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.993  10.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.636   9.034   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.365  10.391   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.080   7.598   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.045   6.398   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.917   4.475   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.451   3.008   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.869   2.407   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.722   1.651   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.757   0.451   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.862  -0.621   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.343  -0.200   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.719   1.294   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.449  -1.272   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.930  -0.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      19.306   0.643   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.036  -1.922   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.587  -0.551   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.253  -1.321   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.897  -2.720   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.801  -1.833   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.177  -3.326   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.279  -2.069   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.374  -3.606   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.740  -2.022   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.551  -3.550   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.236  -1.692   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.817  -1.092   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.534  -0.241   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.428   0.831   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.259  -0.171   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.567   6.634   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.123   8.070   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      19.645   8.307   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      17.158   9.270   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      17.714  10.706   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   70                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   75                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   72                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   50   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   16   71                                                  
CONECT   71   70                                                            
CONECT   72   45   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   42   76                                                  
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₅N₃O₁₇

Average Mass

1082.3800 Da

Monoisotopic Mass

1081.66615 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC(=N)NCCC\C=C\CCCC(C)C1OC(=O)\C=C/C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)CC(CC(O)C(C)C(O)\C(C)=C/C=C\C1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)28-41(74-51(70)31-49(67)68)26-40(60)27-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14-,21-17-,22-15-,35-20-

InChI Key

HDOKBFXOVUVKJX-FGMPRJMCSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.95	ALOGPS
logP	1.26	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	12.41	ChemAxon
Hydrogen Acceptor Count	18	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

78443853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid (NP0147402)

MOL for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

PDB for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

Structure for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0147402 (3-{[(10z,12z,18z,20z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)