NP-MRD: Showing NP-Card for Phenelfamycin B (NP0020964)

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Record Information

Version

2.0

Created at

2021-01-06 06:17:18 UTC

Updated at

2021-07-15 17:35:06 UTC

NP-MRD ID

NP0020964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenelfamycin B

Provided By

NPAtlas

Description

Phenelfamycin B is found in Streptomyces and Streptomyces violaceusniger AB 999F-80. Based on a literature review very few articles have been published on (2Z,4E,6Z)-7-[(2S,3R,5S)-5-[(2R,3R,4E,6Z)-8-{[(2R)-2-[(2S,3S,4S,6S)-2,3-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]-4-[(2-phenylacetyl)oxy]oxan-2-yl]-1-hydroxy-3-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107543D          

138141  0  0  0  0            999 V2000
   -8.4042    0.7880   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576    2.0523   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    2.4753   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    3.6798   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    4.0808   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    3.3675   -1.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0651    2.0202   -1.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.3411   -1.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7416    0.1225   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    0.8890   -2.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5777   -0.1408   -3.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0863   -1.1799   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -2.2426   -3.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9579   -3.5623   -2.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5979   -4.0819   -1.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7421   -3.0485   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -3.2981    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -4.5045   -1.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8296   -4.3000   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -3.6353   -2.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9817   -3.6781   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -2.3278   -2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    0.3345   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.1986   -0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.0766   -2.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -0.6448   -2.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5622   -1.8780   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -2.0381   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.0909    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -1.3592    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -2.6747    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -0.2999    1.4528 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4825    0.9508    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    1.6642    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -0.3936    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9408   -0.2629   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -1.5508    0.8595 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7768   -1.7144    2.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0899   -2.4472    1.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0010   -3.6966    2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574   -2.5815    0.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3815   -2.6896   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974   -1.6762   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -0.3762    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7722    0.6426    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034    1.9159    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708    2.9697    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4740    2.9646    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1113    4.0648    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0982    1.9006   -0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408   -1.4615    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    1.9399    0.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8131    2.9667   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    2.4780    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1962    2.6940    1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    2.1571    2.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    1.4183    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975    2.3902    4.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5663    1.6749    4.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    2.2147    4.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337    1.5625    5.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023    0.3609    5.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5404   -0.1711    5.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283    0.4933    5.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    3.7290   -0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4336    4.8869    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    4.1252    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4496   -0.0294   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4381    0.9282   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7993    0.4100   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605    2.6570   -3.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    1.8422   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    4.3068   -3.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    5.0476   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    3.6996   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.2841   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    1.7880   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -0.5137   -3.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3853   -3.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877   -2.1060   -4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -3.4567   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -4.2506   -3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -4.9645   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -3.5105    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -2.3492    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -4.1401    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -5.5630   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -3.2991   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -4.0728   -3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957   -4.4813   -3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862   -2.6826   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471   -3.9568   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.0871   -3.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.7590   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    0.1637   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -2.7248   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -3.0107    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.0960   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -2.7972    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -3.4456    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.9265    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.4207    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    1.2203    3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    2.7279    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    1.7236    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    0.5362    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -1.1085   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.7312   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -0.2753   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712   -2.5385    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -0.7274    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -2.2935    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9501   -1.8945    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381   -4.2991    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -3.5113    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952   -3.6618   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.8471   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -0.1556    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6805    0.3690   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    2.0525    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7980    3.9316    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0824    1.6774   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    1.0991    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    2.8839   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    1.7475    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    1.9554    4.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    3.4651    4.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9552    3.1497    4.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9575    1.9445    5.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6767   -0.1443    6.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343   -1.1046    6.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545    0.0430    5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    5.7842    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    4.5873    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    5.1709   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    3.2824    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240    4.7554    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103    4.8185   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 31100  1  0  0  0  0
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M  END

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107543D          

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M  END
> <DATABASE_ID>
NP0020964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]1([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(\[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])[C@]1(O[H])O[C@@]([H])(C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H71NO15/c1-9-10-14-25-41-50(5,6)48(66-43(56)28-35-22-15-13-16-23-35)47(58)51(60,67-41)36(31-63-44-30-40(61-7)45(57)34(4)64-44)49(59)52-27-20-19-21-32(2)46(62-8)33(3)39-29-37(53)38(65-39)24-17-11-12-18-26-42(54)55/h9-26,33-34,36-41,44-48,53,57-58,60H,27-31H2,1-8H3,(H,52,59)(H,54,55)/b10-9+,12-11+,20-19-,24-17-,25-14-,26-18-,32-21+/t33-,34-,36-,37-,38+,39+,40-,41+,44-,45+,46+,47+,48-,51+/m1/s1

> <INCHI_KEY>
VLBWFLKRBCOSGD-OAMLRDJOSA-N

> <FORMULA>
C51H71NO15

> <MOLECULAR_WEIGHT>
938.121

> <EXACT_MASS>
937.48237059

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.13028787730357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6Z)-7-[(2S,3R,5S)-5-[(2R,3R,4E,6Z)-8-[(2S)-2-[(2S,3S,4S,6S)-2,3-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
5.180534324333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.546290841954935

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.227696421233837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0254874935482152

> <JCHEM_POLAR_SURFACE_AREA>
228.99999999999997

> <JCHEM_REFRACTIVITY>
255.66430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6Z)-7-[(2S,3R,5S)-5-[(2R,3R,4E,6Z)-8-[(2S)-2-[(2S,3S,4S,6S)-2,3-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   -8.4042    0.7880   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576    2.0523   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    2.4753   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    3.6798   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    4.0808   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7416    0.1225   -0.8233 O   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      -8.404   0.788  -2.487  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.858   2.052  -3.013  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.677   2.475  -2.568  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.061   3.680  -3.008  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.893   4.081  -2.580  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.053   3.368  -1.603  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.065   2.020  -1.867  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.030   1.341  -1.186  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.742   0.123  -0.823  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.978   0.889  -2.094  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.578  -0.141  -3.108  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.086  -1.180  -2.374  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.625  -2.243  -3.040  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.958  -3.562  -2.646  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.598  -4.082  -1.396  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.742  -3.049  -0.489  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.217  -3.298   0.752  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.013  -4.505  -1.806  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.830  -4.300  -0.701  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.443  -3.635  -2.971  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.982  -3.678  -2.935  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.009  -2.328  -2.861  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.735   0.335  -1.604  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.498   0.199  -0.387  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.263  -0.077  -2.525  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.545  -0.645  -2.275  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.562  -1.878  -1.493  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.339  -2.038  -0.450  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.267  -1.091   0.092  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.059  -1.359   1.144  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.950  -2.675   1.740  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.038  -0.300   1.453  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.482   0.951   1.309  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.466   1.664   2.485  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.287  -0.394   0.639  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.941  -0.263  -0.872  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.176  -1.551   0.860  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.777  -1.714   2.221  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.090  -2.447   1.974  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.001  -3.697   2.601  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.057  -2.582   0.476  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.382  -2.690  -0.133  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.197  -1.676  -0.198  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.896  -0.376   0.308  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.772   0.643   0.211  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.403   1.916   0.738  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.171   2.970   0.693  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.474   2.965   0.107  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.111   4.065   0.133  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.098   1.901  -0.475  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.341  -1.462   0.047  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.700   1.940   0.141  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.813   2.967  -0.006  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.011   2.478   0.644  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.196   2.694   1.972  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.205   2.157   2.740  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.985   1.418   2.086  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.397   2.390   4.201  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.566   1.675   4.755  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.844   2.215   4.621  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.934   1.563   5.162  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.802   0.361   5.851  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.540  -0.171   5.980  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.428   0.493   5.428  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.317   3.729  -0.160  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.434   4.887   0.321  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.740   4.125   0.076  0.00  0.00           C+0
HETATM   68  H   UNK     0      -8.450  -0.029  -3.240  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.438   0.928  -2.064  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.799   0.410  -1.622  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.361   2.657  -3.744  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.220   1.842  -1.833  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.585   4.307  -3.749  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.504   5.048  -2.990  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.986   3.700  -1.826  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.315  -0.284  -0.039  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.724   1.788  -2.764  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.761  -0.514  -3.717  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.324   0.385  -3.745  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.488  -2.106  -4.131  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.867  -3.457  -2.527  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.112  -4.251  -3.496  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.068  -4.965  -1.042  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.113  -3.510   0.731  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.331  -2.349   1.353  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.743  -4.140   1.280  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.976  -5.563  -2.067  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.913  -3.299  -0.599  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.078  -4.073  -3.906  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.296  -4.481  -3.620  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.386  -2.683  -3.160  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.347  -3.957  -1.917  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.018   0.087  -3.571  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.095  -0.759  -3.251  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.106   0.164  -1.712  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.909  -2.725  -1.764  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.274  -3.011   0.085  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.332  -0.096  -0.371  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.937  -2.797   2.196  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.025  -3.446   0.958  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.754  -2.926   2.467  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.328  -0.421   2.518  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.906   1.220   3.313  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.179   2.728   2.268  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.539   1.724   2.827  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.859   0.536   0.836  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.364  -1.109  -1.237  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.512   0.731  -0.988  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.923  -0.275  -1.404  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.671  -2.539   0.649  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.988  -0.727   2.722  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.111  -2.293   2.892  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.950  -1.895   2.374  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.638  -4.299   2.121  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.454  -3.511   0.276  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.695  -3.662  -0.550  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.176  -1.847  -0.676  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.967  -0.156   0.789  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.681   0.369  -0.276  0.00  0.00           H+0
HETATM  120  H   UNK     0      10.430   2.053   1.209  0.00  0.00           H+0
HETATM  121  H   UNK     0      11.798   3.932   1.135  0.00  0.00           H+0
HETATM  122  H   UNK     0      15.082   1.677  -0.307  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.317   1.099   0.761  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.099   2.884  -0.646  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.811   1.748   0.312  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.492   1.955   4.691  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.394   3.465   4.474  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.955   3.150   4.083  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.957   1.944   5.095  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.677  -0.144   6.277  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.434  -1.105   6.510  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.455   0.043   5.552  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.043   5.784   0.550  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.001   4.587   1.320  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.668   5.171  -0.403  0.00  0.00           H+0
HETATM  136  H   UNK     0      -6.438   3.282   0.212  0.00  0.00           H+0
HETATM  137  H   UNK     0      -5.824   4.755   1.010  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.110   4.819  -0.742  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71                                                  
CONECT    3    2    4   72                                                  
CONECT    4    3    5   73                                                  
CONECT    5    4    6   74                                                  
CONECT    6    5    7   65   75                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   52                                             
CONECT    9    8   76                                                       
CONECT   10    8   11   23   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   80                                             
CONECT   14   13   15   81   82                                             
CONECT   15   14   16   18   83                                             
CONECT   16   15   17                                                       
CONECT   17   16   84   85   86                                             
CONECT   18   15   19   20   87                                             
CONECT   19   18   88                                                       
CONECT   20   18   21   22   89                                             
CONECT   21   20   90   91   92                                             
CONECT   22   20   13                                                       
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   93                                                  
CONECT   26   25   27   94   95                                             
CONECT   27   26   28   96                                                  
CONECT   28   27   29   97                                                  
CONECT   29   28   30   98                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   99  100  101                                             
CONECT   32   30   33   35  102                                             
CONECT   33   32   34                                                       
CONECT   34   33  103  104  105                                             
CONECT   35   32   36   37  106                                             
CONECT   36   35  107  108  109                                             
CONECT   37   35   38   51  110                                             
CONECT   38   37   39  111  112                                             
CONECT   39   38   40   41  113                                             
CONECT   40   39  114                                                       
CONECT   41   39   42   51  115                                             
CONECT   42   41   43  116                                                  
CONECT   43   42   44  117                                                  
CONECT   44   43   45  118                                                  
CONECT   45   44   46  119                                                  
CONECT   46   45   47  120                                                  
CONECT   47   46   48  121                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  122                                                       
CONECT   51   41   37                                                       
CONECT   52    8   53   54  123                                             
CONECT   53   52  124                                                       
CONECT   54   52   55   65  125                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  126  127                                             
CONECT   59   58   60   64                                                  
CONECT   60   59   61  128                                                  
CONECT   61   60   62  129                                                  
CONECT   62   61   63  130                                                  
CONECT   63   62   64  131                                                  
CONECT   64   63   59  132                                                  
CONECT   65   54   66   67    6                                             
CONECT   66   65  133  134  135                                             
CONECT   67   65  136  137  138                                             
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   50                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   66                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  282    0
END

RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   -8.4042    0.7880   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576    2.0523   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    2.4753   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    3.6798   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    4.0808   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    3.3675   -1.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0651    2.0202   -1.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.3411   -1.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7416    0.1225   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    0.8890   -2.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5777   -0.1408   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.1799   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -2.2426   -3.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9579   -3.5623   -2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z,4E,6Z)-7-[(2S,3R,5S)-5-[(2R,3R,4E,6Z)-8-{[(2R)-2-[(2S,3S,4S,6S)-2,3-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]-4-[(2-phenylacetyl)oxy]oxan-2-yl]-1-hydroxy-3-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoate	Generator

Chemical Formula

C₅₁H₇₁NO₁₅

Average Mass

938.1210 Da

Monoisotopic Mass

937.48237 Da

IUPAC Name

(2Z,4E,6Z)-7-[(2S,3R,5S)-5-[(2R,3R,4E,6Z)-8-[(2S)-2-[(2S,3S,4S,6S)-2,3-dihydroxy-5,5-dimethyl-6-[(1Z,3E)-penta-1,3-dien-1-yl]-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](C)[C@@H]1C[C@@H](O)[C@@H](O1)\C=C/C=C/C=C\C(O)=O)C(\C)=C\C=C/CNC(=O)[C@@H](CO[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1)[C@]1(O)O[C@@H](\C=C/C=C/C)C(C)(C)[C@H](OC(=O)CC2=CC=CC=C2)[C@@H]1O

InChI Identifier

InChI=1S/C51H71NO15/c1-9-10-14-25-41-50(5,6)48(66-43(56)28-35-22-15-13-16-23-35)47(58)51(60,67-41)36(31-63-44-30-40(61-7)45(57)34(4)64-44)49(59)52-27-20-19-21-32(2)46(62-8)33(3)39-29-37(53)38(65-39)24-17-11-12-18-26-42(54)55/h9-26,33-34,36-41,44-48,53,57-58,60H,27-31H2,1-8H3,(H,52,59)(H,54,55)/b10-9+,12-11+,20-19-,24-17-,25-14-,26-18-,32-21+/t33-,34-,36-,37-,38+,39+,40-,41+,44-,45+,46+,47+,48-,51+/m1/s1

InChI Key

VLBWFLKRBCOSGD-OAMLRDJOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	3192490
Streptomyces violaceusniger AB 999F-80	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.1	ALOGPS
logP	5.18	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	255.66 m³·mol⁻¹	ChemAxon
Polarizability	102.13 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

NPA020772

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phenelfamycin B (NP0020964)

MOL for NP0020964 (Phenelfamycin B)

3D MOL for NP0020964 (Phenelfamycin B)

3D SDF for NP0020964 (Phenelfamycin B)

3D-SDF for NP0020964 (Phenelfamycin B)

PDB for NP0020964 (Phenelfamycin B)

3D PDB for NP0020964 (Phenelfamycin B)

SMILES for NP0020964 (Phenelfamycin B)

INCHI for NP0020964 (Phenelfamycin B)

Structure for NP0020964 (Phenelfamycin B)

3D Structure for NP0020964 (Phenelfamycin B)