NP-MRD: Showing NP-Card for Hyalachelin C (NP0013101)

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Record Information

Version

2.0

Created at

2021-01-05 22:34:11 UTC

Updated at

2021-07-15 17:13:34 UTC

NP-MRD ID

NP0013101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hyalachelin C

Provided By

NPAtlas

Description

Hyalachelin C is found in Hyalangium minutum. Based on a literature review very few articles have been published on Hyalachelin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 76 80  0  0  0  0            999 V2000
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    1.4180    1.1726   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5287   -1.2096   -0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7389   -2.0301   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5633   -2.2533    0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5184   -1.3063    1.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7557   -1.0545    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.5730   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.2396   -1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.4272   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823   -0.7731    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2742   -0.1593   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1839   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475    0.6714   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0485    0.4204   -2.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 30 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  2  0
 42 44  1  0
 17 11  1  0
 40 19  1  0
 28 22  1  0
 39 31  1  0
 39 34  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 16 62  1  0
 18 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  1
 32 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 44 76  1  0
M  END


  Mrv1652307042106553D          

 76 80  0  0  0  0            999 V2000
    1.2512    2.5103    0.3150 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4180    1.1726   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5584    0.1764    0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5287   -1.2096   -0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7389   -2.0301   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5633   -2.2533    0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5184   -1.3063    1.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7557   -1.0545    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.5730   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.2396   -1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.4272   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823   -0.7731    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -0.6373   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -0.1593   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1839   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475    0.6714   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.0542   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.4204   -2.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.6477    0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.6835    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    0.7430    2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.6466    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.5715    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    0.6118    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    0.7273    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.8028    4.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.9183    5.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.7607    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8306    4.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.3718   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1555    0.5116   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    1.6159   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    1.2829   -2.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    0.0271   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -0.7938   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -2.0857   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675   -2.5964   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -1.8012   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -0.4904   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.1393   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0816    2.4664    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.2747   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.3578   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    2.5593   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    3.2488   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    2.5025    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.9473   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    1.3376   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.0301    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -1.2922   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.7698    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -3.1030   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.8059   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.5920    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -3.2686    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.7718    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.3169    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -1.3035    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -1.1555    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6717   -0.9214    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -0.0514   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    0.9283   -4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.4593   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    0.5587    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149    0.7611    3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.9459    5.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    0.9150    5.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7344   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.5896   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957    1.9194   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.3290   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9882   -2.6708   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -3.5991   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -2.2026   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    2.6037    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    2.8316   -3.0243 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 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  2  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  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 17 11  1  0  0  0  0
 40 19  1  0  0  0  0
 28 22  1  0  0  0  0
 39 31  1  0  0  0  0
 39 34  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  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
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  1  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 41 75  1  0  0  0  0
 44 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(O[H])N(C(=O)C2=C(C([H])=C([H])C(O[H])=C2O[H])[C@@]1([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)[C@]([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N4O9/c32-14-16(6-3-4-13-33-28(40)19-8-5-10-22(36)26(19)38)35-29(41)24-18(11-12-23(37)27(24)39)25(31(35,44)30(42)43)20-15-34-21-9-2-1-7-17(20)21/h1-2,5,7-12,15-16,25,34,36-39,44H,3-4,6,13-14,32H2,(H,33,40)(H,42,43)/t16-,25-,31-/m0/s1

> <INCHI_KEY>
ZIZXZYIYZWDULD-AIFNDOITSA-N

> <FORMULA>
C31H32N4O9

> <MOLECULAR_WEIGHT>
604.616

> <EXACT_MASS>
604.216928626

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.174946819155906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-2-[(2S)-1-amino-6-[(2,3-dihydroxyphenyl)formamido]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.4276667680459791

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.894360051117855

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8570570973504674

> <JCHEM_PKA_STRONGEST_BASIC>
9.041811453089963

> <JCHEM_POLAR_SURFACE_AREA>
229.66999999999993

> <JCHEM_REFRACTIVITY>
159.0387

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-2-[(2S)-1-amino-6-[(2,3-dihydroxyphenyl)formamido]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-4H-isoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    1.2512    2.5103    0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.1726   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    0.1764    0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5287   -1.2096   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -2.0301   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -2.2533    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.3063    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -1.0545    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.5730   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.2396   -1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.4272   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823   -0.7731    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -0.6373   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -0.1593   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1839   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475    0.6714   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.0542   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.4204   -2.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.6477    0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.6835    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    0.7430    2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.6466    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.5715    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    0.6118    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    0.7273    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.8028    4.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.9183    5.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.7607    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8306    4.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.3718   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1555    0.5116   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    1.6159   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    1.2829   -2.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    0.0271   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -0.7938   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -2.0857   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675   -2.5964   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -1.8012   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -0.4904   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.1393   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0816    2.4664    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.2747   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.3578   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    2.5593   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    3.2488   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    2.5025    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.9473   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    1.3376   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.0301    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -1.2922   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.7698    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -3.1030   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.8059   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.5920    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -3.2686    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.7718    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.3169    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -1.3035    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -1.1555    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6717   -0.9214    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -0.0514   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    0.9283   -4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.4593   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    0.5587    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149    0.7611    3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.9459    5.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    0.9150    5.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7344   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.5896   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957    1.9194   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.3290   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9882   -2.6708   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -3.5991   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -2.2026   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    2.6037    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    2.8316   -3.0243 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 30 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  2  0
 42 44  1  0
 17 11  1  0
 40 19  1  0
 28 22  1  0
 39 31  1  0
 39 34  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 16 62  1  0
 18 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  1
 32 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 44 76  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  N   UNK     0       1.251   2.510   0.315  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.418   1.173  -0.336  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.558   0.176   0.310  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.529  -1.210  -0.189  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.739  -2.030  -0.239  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.563  -2.253   0.933  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.518  -1.306   1.528  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.756  -1.054   0.876  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.143  -0.573  -0.360  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.304  -0.240  -1.213  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.578  -0.427  -0.738  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.582  -0.773   0.145  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.934  -0.637  -0.208  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.274  -0.159  -1.435  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.288   0.184  -2.311  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.648   0.671  -3.562  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.932   0.054  -1.973  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.048   0.420  -2.908  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.784   0.648   0.614  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.152   0.684   2.001  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.337   0.743   2.953  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.587   0.647   2.369  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.518   0.572   1.382  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.901   0.612   1.664  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.243   0.727   2.990  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.322   0.803   4.015  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.681   0.918   5.354  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.981   0.761   3.685  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.997   0.831   4.650  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.063   0.372  -0.017  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.155   0.512  -0.937  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.494   1.616  -1.688  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.588   1.283  -2.394  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.967   0.027  -2.135  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.008  -0.794  -2.585  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.154  -2.086  -2.129  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.268  -2.596  -1.212  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.242  -1.801  -0.763  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.083  -0.490  -1.218  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.819   1.139  -0.260  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.082   2.466   0.218  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.544   1.275  -1.669  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.441   0.358  -2.537  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.346   2.559  -2.252  0.00  0.00           O+0
HETATM   45  H   UNK     0       1.568   3.249  -0.332  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.686   2.502   1.245  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.470   0.947  -0.043  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.385   1.338  -1.391  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.029   0.030   1.345  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.058  -1.292  -1.221  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.264  -1.770   0.436  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.347  -3.103  -0.614  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.374  -1.806  -1.155  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.873  -2.592   1.821  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.105  -3.269   0.745  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.821  -1.772   2.558  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.089  -0.317   1.860  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.630  -1.304   1.513  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.391  -1.155   1.127  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.672  -0.921   0.518  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.313  -0.051  -1.716  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.923   0.928  -4.218  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.120   0.459  -3.003  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.621   0.559   0.868  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.315   0.761   3.245  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.681   0.946   5.550  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.160   0.915   5.641  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.733  -0.734  -0.080  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.030   2.590  -1.754  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.096   1.919  -3.071  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.671  -0.329  -3.307  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.988  -2.671  -2.521  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.348  -3.599  -0.832  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.543  -2.203  -0.041  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.762   2.604   1.119  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.948   2.832  -3.024  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   19   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   58                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   59                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   62                                                       
CONECT   17   15   18   11                                                  
CONECT   18   17   63                                                       
CONECT   19    3   20   40                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   64                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   66                                                       
CONECT   28   26   29   22                                                  
CONECT   29   28   67                                                       
CONECT   30   23   31   40   68                                             
CONECT   31   30   32   39                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38   31   34                                                  
CONECT   40   30   41   42   19                                             
CONECT   41   40   75                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   76                                                       
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    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   41                                                            
CONECT   76   44                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    1.2512    2.5103    0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.1726   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    0.1764    0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5287   -1.2096   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -2.0301   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -2.2533    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.3063    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -1.0545    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.5730   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.2396   -1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.4272   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823   -0.7731    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -0.6373   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -0.1593   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1839   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475    0.6714   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.0542   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.4204   -2.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.6477    0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.6835    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    0.7430    2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.6466    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.5715    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    0.6118    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    0.7273    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.8028    4.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.9183    5.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.7607    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8306    4.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.3718   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1555    0.5116   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    1.6159   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    1.2829   -2.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    0.0271   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -0.7938   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -2.0857   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675   -2.5964   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -1.8012   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -0.4904   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.1393   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0816    2.4664    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.2747   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.3578   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    2.5593   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    3.2488   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    2.5025    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.9473   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    1.3376   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.0301    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -1.2922   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.7698    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -3.1030   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.8059   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.5920    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -3.2686    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.7718    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.3169    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -1.3035    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -1.1555    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6717   -0.9214    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -0.0514   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    0.9283   -4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.4593   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    0.5587    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149    0.7611    3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.9459    5.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    0.9150    5.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7344   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.5896   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957    1.9194   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.3290   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9882   -2.6708   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -3.5991   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -2.2026   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    2.6037    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    2.8316   -3.0243 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  1  0
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  8  9  1  0
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  3 19  1  0
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  1 45  1  0
  1 46  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,4S)-2-[(2S)-1-Amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate	Generator

Chemical Formula

C₃₁H₃₂N₄O₉

Average Mass

604.6160 Da

Monoisotopic Mass

604.21693 Da

IUPAC Name

(3S,4S)-2-[(2S)-1-amino-6-[(2,3-dihydroxyphenyl)formamido]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Traditional Name

(3S,4S)-2-[(2S)-1-amino-6-[(2,3-dihydroxyphenyl)formamido]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-4H-isoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC[C@H](CCCCNC(=O)C1=C(O)C(O)=CC=C1)N1C(=O)C2=C(O)C(O)=CC=C2[C@@H](C2=CNC3=CC=CC=C23)[C@]1(O)C(O)=O

InChI Identifier

InChI=1S/C31H32N4O9/c32-14-16(6-3-4-13-33-28(40)19-8-5-10-22(36)26(19)38)35-29(41)24-18(11-12-23(37)27(24)39)25(31(35,44)30(42)43)20-15-34-21-9-2-1-7-17(20)21/h1-2,5,7-12,15-16,25,34,36-39,44H,3-4,6,13-14,32H2,(H,33,40)(H,42,43)/t16-,25-,31-/m0/s1

InChI Key

ZIZXZYIYZWDULD-AIFNDOITSA-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
Hyalangium minutum	NPAtlas	25058569

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	1.37	ALOGPS
logP	1.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	229.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.04 m³·mol⁻¹	ChemAxon
Polarizability	62.17 Å³	ChemAxon
Number of Rings	5	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

NPA015386

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102362762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hyalachelin C (NP0013101)

MOL for NP0013101 (Hyalachelin C)

3D MOL for NP0013101 (Hyalachelin C)

3D SDF for NP0013101 (Hyalachelin C)

3D-SDF for NP0013101 (Hyalachelin C)

PDB for NP0013101 (Hyalachelin C)

3D PDB for NP0013101 (Hyalachelin C)

SMILES for NP0013101 (Hyalachelin C)

INCHI for NP0013101 (Hyalachelin C)

Structure for NP0013101 (Hyalachelin C)

3D Structure for NP0013101 (Hyalachelin C)