NP-MRD: Showing NP-Card for Chondrochloren B (NP0008246)

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Record Information

Version

1.0

Created at

2020-12-09 05:53:17 UTC

Updated at

2021-07-15 16:59:51 UTC

NP-MRD ID

NP0008246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chondrochloren B

Provided By

NPAtlas

Description

Chondrochloren B belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Chondrochloren B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Chondrochloren B is found in Chondromyces crocatus. It was first documented in 2009 (PMID: 19171307). Based on a literature review very few articles have been published on Chondrochloren B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 79 79  0  0  0  0            999 V2000
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    9.3113    0.5309    0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7565    0.8159    1.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5566   -0.8994    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.9759   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -5.6686   -3.2323    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -3.4025   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -2.3213   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -0.5953    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    1.4971    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0341    3.4920    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4799   -0.3343   -1.4474 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  6
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  8 52  1  0
  9 53  1  6
 10 54  1  0
 10 55  1  0
 10 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  1
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  6
 20 66  1  0
 21 67  1  1
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  0
 37 79  1  0
M  END


  Mrv1652307012119543D          

 79 79  0  0  0  0            999 V2000
    9.7281   -0.1640    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    0.5309    0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0989    1.3534    0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7565    0.8159    1.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1626   -0.1058    0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9301   -1.3581   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -0.3057    0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5566   -0.8994    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.9759   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2205   -0.0724   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -1.4032   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.6500   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.5492   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.8760   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -1.0727   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.2966   -0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4873    0.1149   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3779   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.1829    0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4786   -1.6664    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -0.6752    0.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8633   -0.0406   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.2465   -0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8605    2.0091   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.8829    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.5066    2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.1764    0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -2.4630   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.8487   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -0.6805    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3408   -0.1279    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    1.0776    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338    1.7623    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2816    2.9439    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059    1.2116   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7602    2.0773   -0.7488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.9824    0.0312   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -0.1872    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370    0.4952    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -1.1863    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712    1.2816    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4111   -0.1390   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    1.9823   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    2.1485    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.3434    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.7149    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    0.4848   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -1.4529    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -2.2428    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -1.4534   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.7905    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -1.2278    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.8846   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -0.4053   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -0.1512   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    0.9550   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    1.4185   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.5015   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.9269    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -2.1487   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.5453    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    2.1052   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.7317   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    1.5459   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.1506   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.5394    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.0190    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    1.2441    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    1.7933    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    2.7582   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    2.6007   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    1.3926   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -3.2323    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -3.4025   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -2.3213   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -0.5953    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    1.4971    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0341    3.4920    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4799   -0.3343   -1.4474 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
 35 37  2  0  0  0  0
 37 30  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  6  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
  9 53  1  6  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  1  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  6  0  0  0
 20 66  1  0  0  0  0
 21 67  1  1  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])N([H])C(=O)[C@]([H])(OC([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(\C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/b14-13-,18-15+/t17-,19+,23-,24+,26-,27-/m1/s1

> <INCHI_KEY>
BIBQKWSSQXEIHK-IRFDLBBPSA-N

> <FORMULA>
C28H42ClNO7

> <MOLECULAR_WEIGHT>
540.09

> <EXACT_MASS>
539.2649804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.914542339825005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5E,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.861871200333332

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767503864888287

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.911869488896306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006488385715403

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
145.81249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5E,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 79  0  0  0  0  0  0  0  0999 V2000
    9.7281   -0.1640    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    0.5309    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989    1.3534    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    0.8159    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626   -0.1058    0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9301   -1.3581   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -0.3057    0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5566   -0.8994    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.9759   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2205   -0.0724   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -1.4032   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.6500   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.5492   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.8760   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -1.0727   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.2966   -0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4873    0.1149   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3779   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.1829    0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4786   -1.6664    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -0.6752    0.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8633   -0.0406   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.2465   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    2.0091   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.8829    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.5066    2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.1764    0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -2.4630   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.8487   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -0.6805    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3408   -0.1279    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    1.0776    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338    1.7623    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2816    2.9439    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059    1.2116   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7602    2.0773   -0.7488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.9824    0.0312   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -0.1872    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370    0.4952    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -1.1863    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712    1.2816    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4111   -0.1390   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    1.9823   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    2.1485    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.3434    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.7149    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    0.4848   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -1.4529    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -2.2428    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -1.4534   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.7905    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -1.2278    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.8846   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -0.4053   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -0.1512   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    0.9550   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    1.4185   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.5015   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.9269    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -2.1487   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.5453    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    2.1052   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.7317   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    1.5459   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.1506   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.5394    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.0190    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    1.2441    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    1.7933    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    2.7582   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    2.6007   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465    1.3926   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -3.2323    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -3.4025   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -2.3213   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -0.5953    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    1.4971    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0341    3.4920    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4799   -0.3343   -1.4474 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  6
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  8 52  1  0
  9 53  1  6
 10 54  1  0
 10 55  1  0
 10 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  1
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  6
 20 66  1  0
 21 67  1  1
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  0
 37 79  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       9.728  -0.164   2.067  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.311   0.531   0.809  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.099   1.353   0.853  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.757   0.816   1.090  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.163  -0.106   0.070  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -1.358  -0.081  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.678  -0.306   0.363  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.557  -0.899   1.597  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.038  -0.976  -0.778  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.221  -0.072  -2.003  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.660  -1.403  -0.702  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.385  -2.650  -0.879  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.485  -0.549  -0.446  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.674   0.876  -0.101  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.281  -1.073  -0.478  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.016  -0.297  -0.237  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.487   0.115  -1.454  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.379   1.378  -1.878  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.966  -1.183   0.498  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.479  -1.666   1.714  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.340  -0.675   0.741  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.863  -0.041  -0.377  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.309   1.246  -0.057  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.861   2.009  -1.206  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.237  -1.883   1.062  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.885  -2.507   2.052  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.333  -2.176   0.235  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.360  -2.463  -0.528  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.501  -1.849  -0.671  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.906  -0.681   0.013  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.341  -0.128   1.117  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.783   1.078   1.668  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.834   1.762   1.095  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.282   2.944   1.617  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.406   1.212  -0.013  0.00  0.00           C+0
HETATM   36 Cl   UNK     0     -10.760   2.077  -0.749  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      -8.982   0.031  -0.564  0.00  0.00           C+0
HETATM   38  H   UNK     0      10.868  -0.187   2.073  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.437   0.495   2.936  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.403  -1.186   2.212  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.171   1.282   0.608  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.411  -0.139  -0.083  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.113   1.982  -0.104  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.283   2.148   1.657  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.723   0.343   2.111  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.064   1.715   1.227  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.172   0.485  -0.915  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.683  -1.453   0.708  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.229  -2.243   0.049  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.448  -1.453  -1.072  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.313   0.791   0.432  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.611  -1.228   1.692  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.673  -1.885  -1.025  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.091  -0.405  -2.628  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.302  -0.151  -2.612  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.407   0.955  -1.690  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.365   1.419  -0.804  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.779   1.502  -0.074  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.070   0.927   0.966  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.156  -2.149  -0.696  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.712   0.545   0.375  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.826   2.105  -1.194  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.339   1.732  -2.094  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.993   1.546  -2.847  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.124  -2.151  -0.104  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.024  -2.539   1.618  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.397  -0.019   1.596  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.992   1.244   0.844  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.416   1.793   0.341  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.105   2.758  -1.542  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.735   2.601  -0.845  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.247   1.393  -2.044  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.669  -3.232   1.045  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.274  -3.402  -1.214  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.203  -2.321  -1.403  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.539  -0.595   1.630  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.318   1.497   2.555  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.034   3.492   1.255  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.480  -0.334  -1.447  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6    7   47                                             
CONECT    6    5   48   49   50                                             
CONECT    7    5    8    9   51                                             
CONECT    8    7   52                                                       
CONECT    9    7   10   11   53                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   57   58   59                                             
CONECT   15   13   16   60                                                  
CONECT   16   15   17   19   61                                             
CONECT   17   16   18                                                       
CONECT   18   17   62   63   64                                             
CONECT   19   16   20   21   65                                             
CONECT   20   19   66                                                       
CONECT   21   19   22   25   67                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   68   69                                             
CONECT   24   23   70   71   72                                             
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   78                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   79                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  158    0
END

RDKit          3D

79 79  0  0  0  0  0  0  0  0999 V2000
    9.7281   -0.1640    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    0.5309    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989    1.3534    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    0.8159    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626   -0.1058    0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9301   -1.3581   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -0.3057    0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5566   -0.8994    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.9759   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2205   -0.0724   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -1.4032   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.6500   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.5492   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.8760   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -1.0727   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.2966   -0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4873    0.1149   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3779   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.1829    0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4786   -1.6664    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -0.6752    0.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8633   -0.0406   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.2465   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    2.0091   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -1.8829    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.5066    2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.1764    0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -2.4630   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.8487   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -0.6805    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3408   -0.1279    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    1.0776    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338    1.7623    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2816    2.9439    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059    1.2116   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3017   -0.1512   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    0.9550   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1561   -2.1487   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.5453    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    2.1052   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.7317   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    1.5459   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.1506   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.5394    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.0190    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    1.2441    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    1.7933    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2465    1.3926   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -3.2323    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -3.4025   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -2.3213   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4799   -0.3343   -1.4474 H   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

Not Available

Chemical Formula

C₂₈H₄₂ClNO₇

Average Mass

540.0900 Da

Monoisotopic Mass

539.26498 Da

IUPAC Name

(2R,3R,4R,5E,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

Traditional Name

(2R,3R,4R,5E,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

CAS Registry Number

Not Available

SMILES

CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N\C=C/C1=CC(Cl)=C(O)C=C1

InChI Identifier

InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/b14-13-,18-15+/t17-,19+,23-,24+,26-,27-/m1/s1

InChI Key

BIBQKWSSQXEIHK-IRFDLBBPSA-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
Chondromyces crocatus	NPAtlas	19171307

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

2-halophenol
2-chlorophenol
Styrene
Chlorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Aryl chloride
Alpha-branched alpha,beta-unsaturated-ketone
Aryl halide
Beta-hydroxy ketone
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Secondary carboxylic acid amide
Ketone
Secondary alcohol
Carboxamide group
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organohalogen compound
Carbonyl group
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.18	ALOGPS
logP	4.86	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.32 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	145.81 m³·mol⁻¹	ChemAxon
Polarizability	59.91 Å³	ChemAxon
Number of Rings	1	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

NPA013015

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9278645

KEGG Compound ID

Not Available

BioCyc ID

CPD-18433

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11103504

PDB ID

Not Available

ChEBI ID

132442

Good Scents ID

Not Available

References

General References

Rachid S, Scharfe M, Blocker H, Weissman KJ, Muller R: Unusual chemistry in the biosynthesis of the antibiotic chondrochlorens. Chem Biol. 2009 Jan 30;16(1):70-81. doi: 10.1016/j.chembiol.2008.11.005. [PubMed:19171307 ]

Showing NP-Card for Chondrochloren B (NP0008246)

MOL for NP0008246 (Chondrochloren B)

3D MOL for NP0008246 (Chondrochloren B)

3D SDF for NP0008246 (Chondrochloren B)

3D-SDF for NP0008246 (Chondrochloren B)

PDB for NP0008246 (Chondrochloren B)

3D PDB for NP0008246 (Chondrochloren B)

SMILES for NP0008246 (Chondrochloren B)

INCHI for NP0008246 (Chondrochloren B)

Structure for NP0008246 (Chondrochloren B)

3D Structure for NP0008246 (Chondrochloren B)