NP-MRD: Showing NP-Card for Mulundocandin (NP0021165)

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Record Information

Version

2.0

Created at

2021-01-06 06:27:24 UTC

Updated at

2021-07-15 17:35:37 UTC

NP-MRD ID

NP0021165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mulundocandin

Provided By

NPAtlas

Description

Mulundocandin is found in Aspergillus and Aspergillus sydowi Y-30462. Mulundocandin was first documented in 1987 (PMID: 3570979). Based on a literature review very few articles have been published on (12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl]-12-methyltetradecanimidic acid (PMID: 15028266) (PMID: 14980649) (PMID: 14604682) (PMID: 12627386).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

148151  0  0  0  0            999 V2000
   11.2450   -2.9476    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4124   -1.6086    1.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2147   -1.8935   -0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5613   -2.4986    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4892   -0.6303   -0.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1544    0.0391   -1.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4560    1.2775   -2.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4879    2.1612   -2.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4179    2.8335   -1.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1667    2.2374   -1.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0887    1.0907   -0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6690    0.6841   -0.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0157    1.7391    0.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6115    1.3701    1.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6609    1.2190   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    1.4560   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.8161    0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.6650   -0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5522   -1.6326    0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167   -2.6679    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -2.3392   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8395   -1.9231    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6841   -3.6414    2.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6824   -4.5900    2.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -4.2530    3.6891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3986   -5.4328    4.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -4.6316    2.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6858   -3.3828    1.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870   -2.4801    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486   -2.1215    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -1.8690    0.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.2525   -1.3903   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198   -0.1635   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5285   -0.1562   -1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318    1.1679   -0.3692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1477    2.2175   -0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7362    2.1301   -1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    2.2423    0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2460    3.5486    1.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6273    3.7242    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    4.4336    0.3931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0335    3.5916   -0.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    3.8205   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    4.8943   -2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    2.9939   -1.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0351    3.8146   -2.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0349    3.0085   -3.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.0240   -2.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.7101   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.5118   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.0165    0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6261   -2.5794   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930   -2.0798   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -2.2425    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4668   -3.5966    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324    0.1101   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652   -0.8699   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5465   -0.6761   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    0.3233   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    1.8743   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2432    1.0078   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0746    3.0056   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    1.6164   -3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820    3.4149   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0630    3.7706   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.0506   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    3.0601   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    1.1929    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802    0.1872   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107573D          

148151  0  0  0  0            999 V2000
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 69148  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H77N7O16/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(61)49-31-21-34(60)44(67)53-46(69)38-39(62)26(3)22-55(38)47(70)32(24-56)50-45(68)37(41(64)40(63)28-16-18-29(58)19-17-28)52-43(66)33-20-30(59)23-54(33)48(71)36(27(4)57)51-42(31)65/h16-19,25-27,30-34,36-41,44,56-60,62-64,67H,5-15,20-24H2,1-4H3,(H,49,61)(H,50,68)(H,51,65)(H,52,66)(H,53,69)/t25-,26+,27-,30-,31-,32+,33-,34-,36+,37-,38+,39+,40-,41+,44-/m0/s1

> <INCHI_KEY>
WUPSJTQKGFMDON-QCTZMLGRSA-N

> <FORMULA>
C48H77N7O16

> <MOLECULAR_WEIGHT>
1008.177

> <EXACT_MASS>
1007.542679427

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.79016780360777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-12-methyltetradecanamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-2.755403493666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.028262405628638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457109205056629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5493595570142755

> <JCHEM_POLAR_SURFACE_AREA>
368.18999999999994

> <JCHEM_REFRACTIVITY>
251.78020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-12-methyltetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
   11.2450   -2.9476    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4124   -1.6086    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -1.8935   -0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5613   -2.4986    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4892   -0.6303   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544    0.0391   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    1.2775   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.1612   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179    2.8335   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    2.2374   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887    1.0907   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.6841   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    1.7391    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    1.3701    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.2190   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2901    0.6650   -0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433   -0.7409   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8964    3.3809    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489    1.0635    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0943    0.9257    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8872   -0.1848    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5613   -1.1874    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3635   -2.3372    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4095   -1.0432    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6145    0.0742    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    1.4666   -1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    2.3028   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    3.2721   -2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    2.2852   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763    2.1469    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    3.5486    1.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6273    3.7242    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    4.4336    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    3.5916   -0.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    3.8205   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    4.8943   -2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    2.9939   -1.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0351    3.8146   -2.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0349    3.0085   -3.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.0240   -2.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.7101   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.5118   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.0165    0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.4622    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091   -3.4911    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0074   -2.6687    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -0.8656    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086   -1.2176    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -2.5794   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930   -2.0798   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -2.2425    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4668   -3.5966    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324    0.1101   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652   -0.8699   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5465   -0.6761   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    0.3233   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    1.8743   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2432    1.0078   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0746    3.0056   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    1.6164   -3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820    3.4149   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0630    3.7706   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.0506   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6908    1.1929    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802    0.1872   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    0.4762   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.2801    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    1.8370    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    2.6945    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    2.1161    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.4129    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.5948    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.0715   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.1850   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.7273   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.0860    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -3.5357    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -3.2996    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -2.1386   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.7132   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3321   -2.6907    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -5.5081    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      11.245  -2.948   1.843  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.412  -1.609   1.115  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.215  -1.894  -0.156  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.561  -2.499   0.251  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.489  -0.630  -0.919  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.154   0.039  -1.332  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.456   1.278  -2.058  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.488   2.161  -2.653  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.418   2.833  -1.931  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.167   2.237  -1.461  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.089   1.091  -0.565  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.669   0.684  -0.151  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.016   1.739   0.665  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.612   1.370   1.095  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.661   1.219  -0.018  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.029   1.456  -1.181  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.351   0.816   0.245  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.290   0.665  -0.749  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.943  -0.741  -1.053  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.552  -1.633   0.058  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.517  -2.668   0.136  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.762  -2.339  -0.297  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.769  -2.671  -1.661  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.919  -1.610   0.096  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.840  -1.923   1.124  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.385  -0.997   1.822  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.271  -3.288   1.514  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.684  -3.641   2.890  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.682  -4.590   2.774  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.816  -4.253   3.689  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.399  -5.433   4.509  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.764  -4.632   2.546  0.00  0.00           C+0
HETATM   33  N   UNK     0      -4.686  -3.383   1.781  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.687  -2.480   1.383  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.549  -2.122   2.265  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.891  -1.869   0.054  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.752  -3.010  -0.965  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.720  -3.983  -0.616  0.00  0.00           O+0
HETATM   39  N   UNK     0      -7.253  -1.390  -0.100  0.00  0.00           N+0
HETATM   40  C   UNK     0      -7.620  -0.164  -0.698  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.528  -0.156  -1.598  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.032   1.168  -0.369  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.148   2.217  -0.497  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.736   2.130  -1.742  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.081   2.242   0.657  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.896   3.381   0.554  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.949   1.063   0.787  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.094   0.926   0.038  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.887  -0.185   0.178  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.561  -1.187   1.065  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.364  -2.337   1.223  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.409  -1.043   1.813  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.614   0.074   1.672  0.00  0.00           C+0
HETATM   54  N   UNK     0      -6.062   1.467  -1.392  0.00  0.00           N+0
HETATM   55  C   UNK     0      -4.944   2.303  -1.367  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.003   3.272  -2.240  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.738   2.285  -0.558  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.876   2.147   0.925  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.246   3.549   1.405  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.627   3.724   1.362  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.591   4.434   0.393  0.00  0.00           C+0
HETATM   62  N   UNK     0      -3.034   3.592  -0.663  0.00  0.00           N+0
HETATM   63  C   UNK     0      -2.078   3.821  -1.634  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.222   4.894  -2.345  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.880   2.994  -1.990  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.035   3.815  -2.949  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.035   3.009  -3.618  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.375   5.024  -2.438  0.00  0.00           O+0
HETATM   69  N   UNK     0      -0.227   2.710  -0.758  0.00  0.00           N+0
HETATM   70  C   UNK     0       0.194   1.512  -0.228  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.372   1.016   0.832  0.00  0.00           O+0
HETATM   72  H   UNK     0      10.393  -3.462   1.392  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.209  -3.491   1.759  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.007  -2.669   2.897  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.963  -0.866   1.720  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.409  -1.218   0.869  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.626  -2.579  -0.772  0.00  0.00           H+0
HETATM   78  H   UNK     0      14.393  -2.080  -0.360  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.739  -2.243   1.320  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.467  -3.597   0.150  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.032   0.110  -0.267  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.065  -0.870  -1.818  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.547  -0.676  -1.897  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.720   0.323  -0.331  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.181   1.874  -1.354  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.243   1.008  -2.883  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.075   3.006  -3.198  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.015   1.616  -3.585  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.882   3.415  -1.030  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.063   3.771  -2.548  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.543   2.051  -2.420  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.518   3.060  -0.985  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.691   1.193   0.354  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.480   0.187  -1.140  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.125   0.476  -1.096  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.810  -0.280   0.391  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.611   1.837   1.615  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.018   2.695   0.121  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.298   2.116   1.853  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.731   0.413   1.673  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.067   0.595   1.227  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.764   1.071  -1.691  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.867  -1.185  -1.546  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.207  -0.727  -1.896  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.489  -1.086   0.994  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.087  -3.536   0.211  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.729  -3.300   0.255  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.414  -2.139  -2.177  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.138  -0.713  -0.433  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.004  -4.076   0.807  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.332  -2.691   3.340  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.083  -5.508   2.800  0.00  0.00           H+0
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HETATM  117  H   UNK     0      -5.750  -4.908   2.875  0.00  0.00           H+0
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HETATM  126  H   UNK     0      -8.270   2.679  -2.421  0.00  0.00           H+0
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HETATM  128  H   UNK     0      -9.406   4.071   0.019  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.390   1.702  -0.683  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.799  -0.309  -0.408  0.00  0.00           H+0
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HETATM  143  H   UNK     0      -0.740   4.107  -3.811  0.00  0.00           H+0
HETATM  144  H   UNK     0       1.224   3.341  -4.666  0.00  0.00           H+0
HETATM  145  H   UNK     0       0.686   1.932  -3.642  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.959   3.034  -3.035  0.00  0.00           H+0
HETATM  147  H   UNK     0       0.559   5.688  -3.123  0.00  0.00           H+0
HETATM  148  H   UNK     0      -0.064   3.588  -0.138  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4    5   77                                             
CONECT    4    3   78   79   80                                             
CONECT    5    3    6   81   82                                             
CONECT    6    5    7   83   84                                             
CONECT    7    6    8   85   86                                             
CONECT    8    7    9   87   88                                             
CONECT    9    8   10   89   90                                             
CONECT   10    9   11   91   92                                             
CONECT   11   10   12   93   94                                             
CONECT   12   11   13   95   96                                             
CONECT   13   12   14   97   98                                             
CONECT   14   13   15   99  100                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18  101                                                  
CONECT   18   17   19   70  102                                             
CONECT   19   18   20  103  104                                             
CONECT   20   19   21   22  105                                             
CONECT   21   20  106                                                       
CONECT   22   20   23   24  107                                             
CONECT   23   22  108                                                       
CONECT   24   22   25  109                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33  110                                             
CONECT   28   27   29   30  111                                             
CONECT   29   28  112                                                       
CONECT   30   28   31   32  113                                             
CONECT   31   30  114  115  116                                             
CONECT   32   30   33  117  118                                             
CONECT   33   32   34   27                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39  119                                             
CONECT   37   36   38  120  121                                             
CONECT   38   37  122                                                       
CONECT   39   36   40  123                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   54  124                                             
CONECT   43   42   44   45  125                                             
CONECT   44   43  126                                                       
CONECT   45   43   46   47  127                                             
CONECT   46   45  128                                                       
CONECT   47   45   48   53                                                  
CONECT   48   47   49  129                                                  
CONECT   49   48   50  130                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  131                                                       
CONECT   52   50   53  132                                                  
CONECT   53   52   47  133                                                  
CONECT   54   42   55  134                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62  135                                             
CONECT   58   57   59  136  137                                             
CONECT   59   58   60   61  138                                             
CONECT   60   59  139                                                       
CONECT   61   59   62  140  141                                             
CONECT   62   61   63   57                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   69  142                                             
CONECT   66   65   67   68  143                                             
CONECT   67   66  144  145  146                                             
CONECT   68   66  147                                                       
CONECT   69   65   70  148                                                  
CONECT   70   69   71   18                                                  
CONECT   71   70                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    5                                                            
CONECT   83    6                                                            
CONECT   84    6                                                            
CONECT   85    7                                                            
CONECT   86    7                                                            
CONECT   87    8                                                            
CONECT   88    8                                                            
CONECT   89    9                                                            
CONECT   90    9                                                            
CONECT   91   10                                                            
CONECT   92   10                                                            
CONECT   93   11                                                            
CONECT   94   11                                                            
CONECT   95   12                                                            
CONECT   96   12                                                            
CONECT   97   13                                                            
CONECT   98   13                                                            
CONECT   99   14                                                            
CONECT  100   14                                                            
CONECT  101   17                                                            
CONECT  102   18                                                            
CONECT  103   19                                                            
CONECT  104   19                                                            
CONECT  105   20                                                            
CONECT  106   21                                                            
CONECT  107   22                                                            
CONECT  108   23                                                            
CONECT  109   24                                                            
CONECT  110   27                                                            
CONECT  111   28                                                            
CONECT  112   29                                                            
CONECT  113   30                                                            
CONECT  114   31                                                            
CONECT  115   31                                                            
CONECT  116   31                                                            
CONECT  117   32                                                            
CONECT  118   32                                                            
CONECT  119   36                                                            
CONECT  120   37                                                            
CONECT  121   37                                                            
CONECT  122   38                                                            
CONECT  123   39                                                            
CONECT  124   42                                                            
CONECT  125   43                                                            
CONECT  126   44                                                            
CONECT  127   45                                                            
CONECT  128   46                                                            
CONECT  129   48                                                            
CONECT  130   49                                                            
CONECT  131   51                                                            
CONECT  132   52                                                            
CONECT  133   53                                                            
CONECT  134   54                                                            
CONECT  135   57                                                            
CONECT  136   58                                                            
CONECT  137   58                                                            
CONECT  138   59                                                            
CONECT  139   60                                                            
CONECT  140   61                                                            
CONECT  141   61                                                            
CONECT  142   65                                                            
CONECT  143   66                                                            
CONECT  144   67                                                            
CONECT  145   67                                                            
CONECT  146   67                                                            
CONECT  147   68                                                            
CONECT  148   69                                                            
MASTER        0    0    0    0    0    0    0    0  148    0  302    0
END

RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
   11.2450   -2.9476    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4124   -1.6086    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -1.8935   -0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5613   -2.4986    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4892   -0.6303   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544    0.0391   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    1.2775   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.1612   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179    2.8335   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    2.2374   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887    1.0907   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.6841   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    1.7391    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    1.3701    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.2190   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    1.4560   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.8161    0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.6650   -0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.6870   -2.4801    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2525   -1.3903   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198   -0.1635   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5285   -0.1562   -1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318    1.1679   -0.3692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1477    2.2175   -0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7362    2.1301   -1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    2.2423    0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.4095   -1.0432    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6145    0.0742    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    1.4666   -1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7382    2.2852   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763    2.1469    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    3.5486    1.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5909    4.4336    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    3.5916   -0.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    3.8205   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8799    2.9939   -1.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0351    3.8146   -2.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0349    3.0085   -3.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.0240   -2.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.7101   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.5118   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5736    1.4249    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    3.7495    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253    4.5974    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    5.0711    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    5.1581   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    2.0761   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    4.1074   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    3.3414   -4.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.9324   -3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    3.0337   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    5.6876   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    3.5885   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]-12-methyltetradecanimidate	Generator

Chemical Formula

C₄₈H₇₇N₇O₁₆

Average Mass

1008.1770 Da

Monoisotopic Mass

1007.54268 Da

IUPAC Name

(12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-12-methyltetradecanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CCCCCCCCCCC(=O)N[C@H]1C[C@H](O)[C@H](O)NC(=O)[C@H]2[C@H](O)[C@H](C)CN2C(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](NC1=O)[C@H](C)O)[C@@H](O)[C@@H](O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C48H77N7O16/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(61)49-31-21-34(60)44(67)53-46(69)38-39(62)26(3)22-55(38)47(70)32(24-56)50-45(68)37(41(64)40(63)28-16-18-29(58)19-17-28)52-43(66)33-20-30(59)23-54(33)48(71)36(27(4)57)51-42(31)65/h16-19,25-27,30-34,36-41,44,56-60,62-64,67H,5-15,20-24H2,1-4H3,(H,49,61)(H,50,68)(H,51,65)(H,52,66)(H,53,69)/t25-,26+,27-,30-,31-,32+,33-,34-,36+,37-,38+,39+,40-,41+,44-/m0/s1

InChI Key

WUPSJTQKGFMDON-QCTZMLGRSA-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
Aspergillus	NPAtlas	3570979
Aspergillus sydowi Y-30462	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Aspergillus sydowii	KNApSAcK Database	22123792

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	0.7	ALOGPS
logP	-2.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	368.19 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	251.78 m³·mol⁻¹	ChemAxon
Polarizability	106.79 Å³	ChemAxon
Number of Rings	4	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

NPA020824

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roy K, Mukhopadhyay T, Reddy GC, Desikan KR, Ganguli BN: Mulundocandin, a new lipopeptide antibiotic. I. Taxonomy, fermentation, isolation and characterization. J Antibiot (Tokyo). 1987 Mar;40(3):275-80. doi: 10.7164/antibiotics.40.275. [PubMed:3570979 ]
Lal B, Gund VG, Bhise NB, Gangopadhyay AK: Mannich reaction: an approach for the synthesis of water soluble mulundocandin analogues. Bioorg Med Chem. 2004 Apr 1;12(7):1751-68. doi: 10.1016/j.bmc.2004.01.015. [PubMed:15028266 ]
Lal B, Gund VG: Approaches towards the stabilization of hemiaminal function at ornithine unit of mulundocandin. Bioorg Med Chem Lett. 2004 Mar 8;14(5):1123-8. doi: 10.1016/j.bmcl.2003.12.084. [PubMed:14980649 ]
Lal B, Gund VG, Gangopadhyay AK, Nadkarni SR, Dikshit V, Chatterjee DK, Shirvaikar R: Semisynthetic modifications of hemiaminal function at ornithine unit of mulundocandin, towards chemical stability and antifungal activity. Bioorg Med Chem. 2003 Nov 17;11(23):5189-98. doi: 10.1016/j.bmc.2003.08.003. [PubMed:14604682 ]
Bruneau JM, Maillet I, Tagat E, Legrand R, Supatto F, Fudali C, Caer JP, Labas V, Lecaque D, Hodgson J: Drug induced proteome changes in Candida albicans: comparison of the effect of beta(1,3) glucan synthase inhibitors and two triazoles, fluconazole and itraconazole. Proteomics. 2003 Mar;3(3):325-36. doi: 10.1002/pmic.200390046. [PubMed:12627386 ]

Showing NP-Card for Mulundocandin (NP0021165)

MOL for NP0021165 (Mulundocandin)

3D MOL for NP0021165 (Mulundocandin)

3D SDF for NP0021165 (Mulundocandin)

3D-SDF for NP0021165 (Mulundocandin)

PDB for NP0021165 (Mulundocandin)

3D PDB for NP0021165 (Mulundocandin)

SMILES for NP0021165 (Mulundocandin)

INCHI for NP0021165 (Mulundocandin)

Structure for NP0021165 (Mulundocandin)

3D Structure for NP0021165 (Mulundocandin)