NP-MRD: Showing NP-Card for Chlorotyrobetaine (NP0017733)

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Record Information

Version

1.0

Created at

2021-01-06 02:24:11 UTC

Updated at

2021-07-15 17:26:17 UTC

NP-MRD ID

NP0017733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorotyrobetaine

Provided By

NPAtlas

Description

Chlorotyrobetaine is found in Streptomyces sp. NRRL WC-3773. It was first documented in 2018 (PMID: 29510029). Based on a literature review very few articles have been published on Chlorotyrobetaine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107273D          

 85 86  0  0  0  0            999 V2000
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M  CHG  1  32   1
M  END

     RDKit          3D

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    3.9532   -0.9673   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9840   -4.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -4.0151   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.7097    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3981    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.3046   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.3260    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.7524    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    2.3470    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    2.3770    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.1181    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.8666    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.3043    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -2.7020   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -2.9831    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123   -2.4454    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -3.1736    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4828   -4.2128    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -5.8115    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 22 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 18 12  1  0
 31 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  5 52  1  0
  6 53  1  6
  7 54  1  0
 10 55  1  1
 11 56  1  0
 11 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  6
 23 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 31 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
M  CHG  1  32   1
M  END


  Mrv1652307042107273D          

 85 86  0  0  0  0            999 V2000
   -6.8911   -0.4867   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899    0.2120   -1.9867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3943   -0.6089   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563    0.6384   -1.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7432    1.3322   -2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.3596   -0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290    0.4846    0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.3651   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.4744   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.1845    0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    2.6318    0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3240    3.6021    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    4.1694    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    5.0910    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    5.4419    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    6.3616    2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    4.8834    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    3.9671   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.8219   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6236    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.7587    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.2384    0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3108   -1.1557   -0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4861   -1.7673   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -1.5636   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -2.1278   -3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -2.8985   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4482   -3.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -3.0878   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438   -4.0703   -0.1756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.5372   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.4321    1.1376 N   0  3  1  0  0  4  0  0  0  0  0  0
    5.8333    0.3934    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.8115    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -0.4437    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -1.2335    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -0.9368    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -2.4393    0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -3.3543    1.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0390   -3.3203    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -4.6939    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -4.9483    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389   -5.7587    1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    0.0023   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179   -1.5327   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012   -0.3783   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712    1.1538   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.2675   -3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -0.4854   -3.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -1.6856   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.4029   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    2.2992   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.9078   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    1.1672    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    1.0912    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.6863   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    2.8981    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    3.9375    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    5.5302    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    7.3500    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    5.1665   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    3.5652   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    0.7022   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.9079   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.8958    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.2326   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -0.9673   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9840   -4.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -4.0151   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.7097    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3981    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.3046   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.3260    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.7524    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    2.3470    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    2.3770    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.1181    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.8666    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.3043    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -2.7020   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -2.9831    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123   -2.4454    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -3.1736    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4828   -4.2128    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -5.8115    2.3467 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 18 12  1  0  0  0  0
 31 24  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  6  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  1  0  0  0
  5 52  1  0  0  0  0
  6 53  1  6  0  0  0
  7 54  1  0  0  0  0
 10 55  1  1  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  6  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
 31 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 43 85  1  0  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
NP0017733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41ClN4O8/c1-16(2)26(38)25(29(41)32-17(3)30(42)43)34-27(39)22(14-18-7-10-20(36)11-8-18)33-28(40)23(35(4,5)6)15-19-9-12-24(37)21(31)13-19/h7-13,16-17,22-23,25-26,38H,14-15H2,1-6H3,(H5-,32,33,34,36,37,39,40,41,42,43)/p+1/t17-,22-,23-,25+,26-/m0/s1

> <INCHI_KEY>
DJIZIWJIERJUPX-IIACXZLJSA-O

> <FORMULA>
C30H42ClN4O8

> <MOLECULAR_WEIGHT>
622.14

> <EXACT_MASS>
621.2685684

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.92809329462945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxy-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(3-chloro-4-hydroxyphenyl)ethyl]trimethylazanium

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
-1.9682495444717458

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.923516350085345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8638531678368038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182105319868765

> <JCHEM_POLAR_SURFACE_AREA>
185.29

> <JCHEM_REFRACTIVITY>
171.33510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxy-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(3-chloro-4-hydroxyphenyl)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
   -6.8911   -0.4867   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899    0.2120   -1.9867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3943   -0.6089   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563    0.6384   -1.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7432    1.3322   -2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.3596   -0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290    0.4846    0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.3651   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.4744   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.1845    0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    2.6318    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    3.6021    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    4.1694    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    5.0910    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    5.4419    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    6.3616    2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    4.8834    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    3.9671   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.8219   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6236    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.7587    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.2384    0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3108   -1.1557   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -1.7673   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -1.5636   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -2.1278   -3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -2.8985   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -3.4482   -3.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -3.0878   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438   -4.0703   -0.1756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.5372   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.4321    1.1376 N   0  0  1  0  0  4  0  0  0  0  0  0
    5.8333    0.3934    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.8115    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -0.4437    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -1.2335    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -0.9368    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -2.4393    0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -3.3543    1.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0390   -3.3203    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -4.6939    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -4.9483    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389   -5.7587    1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    0.0023   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179   -1.5327   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012   -0.3783   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712    1.1538   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.2675   -3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -0.4854   -3.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -1.6856   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    1.4029   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    2.2992   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.9078   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    1.1672    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    1.0912    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.6863   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    2.8981    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    3.9375    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    5.5302    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    7.3500    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    5.1665   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    3.5652   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    0.7022   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.9079   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.8958    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.2326   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -0.9673   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9840   -4.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -4.0151   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.7097    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3981    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.3046   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.3260    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.7524    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    2.3470    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    2.3770    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.1181    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.8666    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.3043    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -2.7020   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -2.9831    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123   -2.4454    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -3.1736    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4828   -4.2128    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -5.8115    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 22 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 18 12  1  0
 31 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  5 52  1  0
  6 53  1  6
  7 54  1  0
 10 55  1  1
 11 56  1  0
 11 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  6
 23 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 31 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
M  CHG  1  32   1
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      -6.891  -0.487  -1.246  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.790   0.212  -1.987  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.394  -0.609  -3.202  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.656   0.638  -1.161  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.743   1.332  -2.059  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.765  -0.360  -0.511  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.729   0.485   0.169  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.357   0.365  -0.161  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.028  -0.474  -1.030  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.300   1.185   0.472  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.635   2.632   0.115  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.324   3.602   0.669  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.167   4.169   1.912  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.102   5.091   2.399  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.186   5.442   1.648  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.143   6.362   2.103  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.357   4.883   0.405  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.422   3.967  -0.073  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.001   0.822  -0.049  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.144   0.624   0.771  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.099   0.759   2.011  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.467   0.238   0.161  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.311  -1.156  -0.331  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.486  -1.767  -0.987  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.646  -1.564  -2.367  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.709  -2.128  -3.037  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.628  -2.898  -2.360  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.685  -3.448  -3.076  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.462  -3.088  -1.024  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       7.644  -4.070  -0.176  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       5.417  -2.537  -0.349  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.500   0.432   1.138  0.00  0.00           N+1
HETATM   33  C   UNK     0       5.833   0.393   0.560  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.342   1.812   1.676  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.410  -0.444   2.261  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.309  -1.234   0.514  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.196  -0.937   1.728  0.00  0.00           O+0
HETATM   38  N   UNK     0      -4.969  -2.439   0.195  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.524  -3.354   1.176  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.039  -3.320   1.172  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.977  -4.694   0.979  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.123  -4.948   0.052  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.339  -5.759   1.764  0.00  0.00           O+0
HETATM   44  H   UNK     0      -7.893   0.002  -1.457  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.918  -1.533  -1.545  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.701  -0.378  -0.160  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.271   1.154  -2.417  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.474  -0.268  -3.683  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.210  -0.485  -3.955  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.403  -1.686  -2.946  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.966   1.403  -0.450  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.910   2.299  -2.009  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.195  -0.908  -1.300  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.010   1.167   0.890  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.248   1.091   1.568  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.693   2.686  -0.979  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.636   2.898   0.510  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.663   3.938   2.550  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.960   5.530   3.385  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.065   7.350   1.931  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.216   5.167  -0.183  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.615   3.565  -1.061  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.091   0.702  -1.088  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.601   0.908  -0.715  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.990  -1.896   0.461  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.453  -1.233  -1.077  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.953  -0.967  -2.942  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.853  -1.984  -4.116  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.359  -4.015  -2.558  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.310  -2.710   0.722  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.319   1.398   0.741  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.766   0.305  -0.520  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.505  -0.326   1.069  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.073   1.752   2.740  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.528   2.347   1.139  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.276   2.377   1.560  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.064   0.118   3.163  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.436  -0.867   2.448  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.749  -1.304   2.173  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.054  -2.702  -0.811  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.221  -2.983   2.175  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.412  -2.445   1.771  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.396  -3.174   0.137  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.483  -4.213   1.628  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.145  -5.811   2.347  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4   47                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5    6   51                                             
CONECT    5    4   52                                                       
CONECT    6    4    7   36   53                                             
CONECT    7    6    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19   55                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   60                                                       
CONECT   17   15   18   61                                                  
CONECT   18   17   12   62                                                  
CONECT   19   10   20   63                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   31                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   69                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   70                                                  
CONECT   32   22   33   34   35                                             
CONECT   33   32   71   72   73                                             
CONECT   34   32   74   75   76                                             
CONECT   35   32   77   78   79                                             
CONECT   36    6   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   80                                                  
CONECT   39   38   40   41   81                                             
CONECT   40   39   82   83   84                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   85                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

RDKit          3D

85 86  0  0  0  0  0  0  0  0999 V2000
   -6.8911   -0.4867   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6354    2.6318    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    3.6021    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    4.1694    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    5.0910    2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    5.4419    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    6.3616    2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4217    3.9671   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.8219   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6236    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1960   -0.9368    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5244   -3.3543    1.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2483    1.0912    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.6863   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    2.8981    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    3.9375    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    5.5302    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    7.3500    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    5.1665   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    3.5652   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    0.7022   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.9079   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.8958    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.2326   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -0.9673   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9840   -4.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -4.0151   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.7097    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3981    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5049   -0.3260    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2759    2.3770    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1448   -5.8115    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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  6 36  1  0
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 18 12  1  0
 31 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  5 52  1  0
  6 53  1  6
  7 54  1  0
 10 55  1  1
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 11 57  1  0
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 31 70  1  0
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 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
M  CHG  1  32   1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂ClN₄O₈

Average Mass

622.1400 Da

Monoisotopic Mass

621.26857 Da

IUPAC Name

[(1S)-1-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxy-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(3-chloro-4-hydroxyphenyl)ethyl]trimethylazanium

Traditional Name

[(1S)-1-{[(1S)-1-{[(1R,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxy-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(3-chloro-4-hydroxyphenyl)ethyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC(Cl)=C(O)C=C1)[N+](C)(C)C)C(=O)N[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C30H41ClN4O8/c1-16(2)26(38)25(29(41)32-17(3)30(42)43)34-27(39)22(14-18-7-10-20(36)11-8-18)33-28(40)23(35(4,5)6)15-19-9-12-24(37)21(31)13-19/h7-13,16-17,22-23,25-26,38H,14-15H2,1-6H3,(H5-,32,33,34,36,37,39,40,41,42,43)/p+1/t17-,22-,23?,25?,26?/m0/s1

InChI Key

DJIZIWJIERJUPX-IIACXZLJSA-O

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 sp. NRRL WC-3773	NPAtlas	29510029

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	1.56	ALOGPS
logP	-2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	185.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	171.34 m³·mol⁻¹	ChemAxon
Polarizability	64.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028380

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Parkinson EI, Tryon JH, Goering AW, Ju KS, McClure RA, Kemball JD, Zhukovsky S, Labeda DP, Thomson RJ, Kelleher NL, Metcalf WW: Discovery of the Tyrobetaine Natural Products and Their Biosynthetic Gene Cluster via Metabologenomics. ACS Chem Biol. 2018 Apr 20;13(4):1029-1037. doi: 10.1021/acschembio.7b01089. Epub 2018 Mar 13. [PubMed:29510029 ]

Showing NP-Card for Chlorotyrobetaine (NP0017733)

MOL for NP0017733 (Chlorotyrobetaine)

3D MOL for NP0017733 (Chlorotyrobetaine)

3D SDF for NP0017733 (Chlorotyrobetaine)

3D-SDF for NP0017733 (Chlorotyrobetaine)

PDB for NP0017733 (Chlorotyrobetaine)

3D PDB for NP0017733 (Chlorotyrobetaine)

SMILES for NP0017733 (Chlorotyrobetaine)

INCHI for NP0017733 (Chlorotyrobetaine)

Structure for NP0017733 (Chlorotyrobetaine)

3D Structure for NP0017733 (Chlorotyrobetaine)