NP-MRD: Showing NP-Card for Lasalocid C (NP0021398)

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Record Information

Version

2.0

Created at

2021-01-06 06:39:08 UTC

Updated at

2021-07-15 17:36:15 UTC

NP-MRD ID

NP0021398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lasalocid C

Provided By

NPAtlas

Description

Lasalocid C is found in Streptomyces and Streptomyces lasaliensis. Based on a literature review very few articles have been published on Lasalocid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

 99101  0  0  0  0            999 V2000
    4.4391   -3.8498   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -2.8017   -2.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0258   -1.4187   -1.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1091    0.9195    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    0.7272    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    1.0498    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    1.5697    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    1.9327    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.7538    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107593D          

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  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 12 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  1  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  6  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  1  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 96  1  6  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(=C([H])C([H])=C1C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@@](C([H])([H])C([H])([H])[H])(C([H])([H])[C@]1([H])C([H])([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O8/c1-9-24(15-16-25-14-13-20(5)29(36)28(25)33(39)40)30(37)22(7)31(38)26(10-2)32-21(6)19-35(12-4,43-32)27-17-18-34(41,11-3)23(8)42-27/h13-14,21-24,26-27,30,32,36-37,41H,9-12,15-19H2,1-8H3,(H,39,40)/t21-,22-,23-,24+,26-,27+,30+,32-,34+,35-/m0/s1

> <INCHI_KEY>
PUHPUNCBWZEKHZ-GOYHBJCLSA-N

> <FORMULA>
C35H56O8

> <MOLECULAR_WEIGHT>
604.825

> <EXACT_MASS>
604.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.45146702345563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R,4S,5S,7R)-3-ethyl-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-5-methyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
8.109827774333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.555550748725064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407231377517237

> <JCHEM_PKA_STRONGEST_BASIC>
-3.005321046358219

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
167.40330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R,4S,5S,7R)-3-ethyl-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-5-methyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    4.4391   -3.8498   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -2.8017   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -1.4187   -1.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1316   -0.9181   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    0.4732   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091    0.9195    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    0.7272    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    1.0498    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    1.5697    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    1.9327    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.7538    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    2.2742    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    1.4328    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    1.6802   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854    2.1884   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.4117   -2.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.3945   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6214   -2.2733    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -1.6023   -1.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6421   -0.4543   -2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7191   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -2.7951   -1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.7872   -0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1048   -0.6317    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -1.9211    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -1.0734   -0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8041   -0.2366    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    0.6982   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7928    2.0609   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.4359    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    0.8363   -0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7097   -0.3605   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706   -0.1388   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    0.4827    1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2383   -0.3181    1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    1.8488    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    2.6228    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206    0.4353    1.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0544    0.7113    3.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    1.1957    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.3903   -1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.9307   -1.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3208   -2.0756   -2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -3.5122    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -4.4481   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -4.6048   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -3.1582   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -2.7528   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -0.7076   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.6158    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863   -0.9707   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.2250   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.4820    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    0.3158    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.9023    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652    1.1849    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.9551    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    1.8813    4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550    2.5402    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    1.9578   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.3486   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -1.9407    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -2.5745   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.7996   -3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.2797   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.4281   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2392   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8720   -0.1802    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -2.1079    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -1.8168    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -2.7785    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.1383   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    2.1473   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.8373   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    3.0694    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    1.5448    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.9989    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592    1.6987   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -1.3093   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.4035   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531   -1.1453   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    0.4731   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2727    2.4528    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8867    1.7457    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    3.5632    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2930    2.9513    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -0.6363    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -0.1025    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4466    1.1289   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    0.4213   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.9243   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -1.7411   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -2.5879   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -2.8345   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
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 28 31  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 13  6  1  0
 42 26  1  0
 40 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  8 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  0
 16 60  1  0
 17 61  1  1
 18 62  1  0
 19 63  1  6
 20 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  6
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
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 31 79  1  6
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  1
 39 91  1  0
 39 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  6
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END

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       4.439  -3.850  -0.984  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.293  -2.802  -2.033  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.026  -1.419  -1.531  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.132  -0.918  -0.660  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.926   0.473  -0.126  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.109   0.920   0.693  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.008   0.727   2.065  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.047   1.050   2.890  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.205   1.570   2.355  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.360   1.933   3.216  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.292   1.754   1.013  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.447   2.274   0.461  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.239   1.433   0.135  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.389   1.680  -1.270  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.485   2.188  -1.693  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.432   1.412  -2.203  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.664  -1.395  -0.843  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.621  -2.273   0.217  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.545  -1.602  -1.820  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.642  -0.454  -2.822  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.206  -1.719  -1.251  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.392  -2.795  -1.512  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.553  -0.787  -0.425  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.105  -0.632   0.980  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.153  -1.921   1.769  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.039  -1.073  -0.540  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.804  -0.237   0.217  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.439   0.698  -0.544  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.793   2.061  -0.279  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.897   2.436   1.160  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.899   0.836  -0.251  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.710  -0.361  -0.660  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.171  -0.139  -0.332  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.364   0.483   1.042  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.238  -0.318   1.755  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.912   1.849   0.844  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.172   2.623   2.101  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.021   0.435   1.718  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.054   0.711   3.184  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.066   1.196   1.059  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.159   0.390  -1.995  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.443  -0.931  -1.986  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.321  -2.076  -2.401  0.00  0.00           C+0
HETATM   44  H   UNK     0       4.584  -3.512   0.038  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.481  -4.448  -0.975  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.213  -4.605  -1.303  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.596  -3.158  -2.813  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.290  -2.753  -2.599  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.933  -0.708  -2.386  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.183  -1.616   0.233  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.086  -0.971  -1.202  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.647   1.225  -0.874  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.050   0.482   0.598  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.101   0.316   2.521  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.983   0.902   3.982  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.165   1.185   3.040  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.737   2.955   2.987  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.115   1.881   4.301  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.255   2.540   0.976  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.346   1.958  -3.043  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.578  -0.349  -0.427  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.061  -1.941   1.022  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.768  -2.575  -2.370  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.316  -0.800  -3.632  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.651  -0.280  -3.320  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.015   0.428  -2.293  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.381   0.239  -0.905  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.823   0.097   1.488  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.872  -0.180   1.073  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.809  -2.108   2.291  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.929  -1.817   2.550  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.472  -2.779   1.138  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.198  -2.138  -0.257  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.782   2.147  -0.698  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.394   2.837  -0.845  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.755   3.069   1.427  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.910   1.545   1.831  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.971   2.999   1.499  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.259   1.699  -0.888  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.314  -1.309  -0.276  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.684  -0.404  -1.786  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.653  -1.145  -0.384  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.673   0.473  -1.129  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.932  -0.752   1.186  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.273   2.453   0.169  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.887   1.746   0.317  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.711   3.563   1.780  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.896   2.111   2.770  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.293   2.951   2.645  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.669  -0.636   1.613  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.569  -0.103   3.800  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.100   0.756   3.595  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.471   1.633   3.474  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.447   1.129  -2.454  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.045   0.421  -2.645  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.565  -0.924  -2.667  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.172  -1.741  -3.059  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.692  -2.588  -1.493  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.717  -2.834  -2.954  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   17   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   55                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   56   57   58                                             
CONECT   11    9   12   13                                                  
CONECT   12   11   59                                                       
CONECT   13   11   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   60                                                       
CONECT   17    3   18   19   61                                             
CONECT   18   17   62                                                       
CONECT   19   17   20   21   63                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26   67                                             
CONECT   24   23   25   68   69                                             
CONECT   25   24   70   71   72                                             
CONECT   26   23   27   42   73                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   31   41                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   76   77   78                                             
CONECT   31   28   32   40   79                                             
CONECT   32   31   33   80   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   33   35   36   38                                             
CONECT   35   34   84                                                       
CONECT   36   34   37   85   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   34   39   40   90                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38   31                                                       
CONECT   41   28   42   94   95                                             
CONECT   42   41   43   26   96                                             
CONECT   43   42   97   98   99                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
    4.4391   -3.8498   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -2.8017   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -1.4187   -1.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1316   -0.9181   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    0.4732   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091    0.9195    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    0.7272    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    1.0498    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    1.5697    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    1.9327    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.7538    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    2.2742    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    1.4328    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    1.6802   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854    2.1884   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.4117   -2.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.3945   -0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6214   -2.2733    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -1.6023   -1.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6421   -0.4543   -2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7191   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -2.7951   -1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.7872   -0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1048   -0.6317    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -1.9211    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -1.0734   -0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8041   -0.2366    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    0.6982   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7928    2.0609   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.4359    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    0.8363   -0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7097   -0.3605   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706   -0.1388   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    0.4827    1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2383   -0.3181    1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    1.8488    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    2.6228    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206    0.4353    1.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0544    0.7113    3.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    1.1957    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.3903   -1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.9307   -1.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3208   -2.0756   -2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -3.5122    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -4.4481   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -4.6048   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -3.1582   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -2.7528   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -0.7076   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.6158    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863   -0.9707   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.2250   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.4820    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    0.3158    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.9023    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652    1.1849    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.9551    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    1.8813    4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550    2.5402    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    1.9578   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.3486   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -1.9407    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -2.5745   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.7996   -3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.2797   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.4281   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.2392   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    0.0970    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.1802    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -2.1079    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -1.8168    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -2.7785    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.1383   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    2.1473   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.8373   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    3.0694    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    1.5448    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.9989    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592    1.6987   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -1.3093   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.4035   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531   -1.1453   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    0.4731   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317   -0.7521    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727    2.4528    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8867    1.7457    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    3.5632    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8962    2.1108    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930    2.9513    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -0.6363    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -0.1025    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1004    0.7559    3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    1.6330    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    1.1289   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    0.4213   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.9243   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -1.7411   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -2.5879   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -2.8345   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
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 14 16  1  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
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 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
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 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 13  6  1  0
 42 26  1  0
 40 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  8 55  1  0
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 12 59  1  0
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 29 74  1  0
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 37 87  1  0
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 37 89  1  0
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 39 91  1  0
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 42 96  1  6
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(3R,4S,5S,7R)-3-Ethyl-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-5-methyl-6-oxononyl]-2-hydroxy-3-methylbenzoate	Generator

Chemical Formula

C₃₅H₅₆O₈

Average Mass

604.8250 Da

Monoisotopic Mass

604.39752 Da

IUPAC Name

6-[(3R,4S,5S,7R)-3-ethyl-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-5-methyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

Traditional Name

6-[(3R,4S,5S,7R)-3-ethyl-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-5-methyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](CCC1=C(C(O)=O)C(O)=C(C)C=C1)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](O)(CC)[C@H](C)O1

InChI Identifier

InChI=1S/C35H56O8/c1-9-24(15-16-25-14-13-20(5)29(36)28(25)33(39)40)30(37)22(7)31(38)26(10-2)32-21(6)19-35(12-4,43-32)27-17-18-34(41,11-3)23(8)42-27/h13-14,21-24,26-27,30,32,36-37,41H,9-12,15-19H2,1-8H3,(H,39,40)/t21-,22-,23-,24+,26-,27+,30+,32-,34+,35-/m0/s1

InChI Key

PUHPUNCBWZEKHZ-GOYHBJCLSA-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
Streptomyces	NPAtlas	4457525
Streptomyces lasaliensis	Bacteria	KNApSAcK

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	5.36	ALOGPS
logP	8.11	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	167.4 m³·mol⁻¹	ChemAxon
Polarizability	69.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021167

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018009

Chemspider ID

8275721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10100187

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lasalocid C (NP0021398)

MOL for NP0021398 (Lasalocid C)

3D MOL for NP0021398 (Lasalocid C)

3D SDF for NP0021398 (Lasalocid C)

3D-SDF for NP0021398 (Lasalocid C)

PDB for NP0021398 (Lasalocid C)

3D PDB for NP0021398 (Lasalocid C)

SMILES for NP0021398 (Lasalocid C)

INCHI for NP0021398 (Lasalocid C)

Structure for NP0021398 (Lasalocid C)

3D Structure for NP0021398 (Lasalocid C)