NP-MRD: Showing NP-Card for (15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (NP0329561)

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Record Information

Version

2.0

Created at

2022-09-12 14:04:10 UTC

Updated at

2024-09-12 20:48:52 UTC

NP-MRD ID

NP0329561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid is found in Streptomyces eurocidicus. Based on a literature review very few articles have been published on (15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]Hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

NP0329561
  Mrv2104 05272323213D          

116118  0  0  0  0            999 V2000
    8.4898   -3.0464    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -3.8928   -0.4818 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2173   -3.1417   -1.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4032   -2.2287   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -2.3632   -1.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6234   -3.2027   -1.6126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4737   -4.4246   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -4.6288   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.7052   -3.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -3.2674   -3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.6396   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -3.2334   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.3806   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.9393   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.1387   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.5548   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.5520    0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6258   -0.7566    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -2.0491    1.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0830   -3.0473    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -2.9369   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9371   -2.5166   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -2.0326    0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6477   -2.3328    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262   -2.2675    2.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5732   -1.5611    2.7271 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0631   -1.9391    2.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0826   -0.6499    3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.7694    1.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2400    2.0907    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6531    3.1471    1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    4.4689    1.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1271    4.7780    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    5.4499    1.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7566    5.4716    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    6.5673    1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    4.1817    0.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3247    4.3248   -0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2240    3.0900   -0.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1711    3.0664    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.4257    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    2.6292    0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7015    1.2164    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2275    0.2874    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    0.8679   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544   -0.1582   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.0084   -2.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.2393   -0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    4.6035   -0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9018    3.6987   -0.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0409    4.4148    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    2.3210    0.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7209    2.0677    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9083    1.8384    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.0933    2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7249   -4.6827   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5178   -1.4168   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3360   -2.8057   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2679   -1.7781   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -1.9853   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -3.5207   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.5454   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -5.2271   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -5.5532   -4.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -3.3810   -4.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.5719   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775   -4.3358   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -3.6022   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0998   -3.1000   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7942   -2.6414   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546   -0.9726    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2947   -2.0591    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.3381    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4841   -0.5688    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4276   -1.5718    3.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091   -2.6809    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -0.1595    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.7850    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.7783    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992    2.1173   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.4627    3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    6.4667    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    5.2547    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    5.7022   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    6.3131    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    3.9304    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    3.3482    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    5.2081    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    4.4968   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    2.1609   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0438    1.1114   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.4646    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.7383   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.4822    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    4.3021   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    5.6461   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    3.5269   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    4.7906    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.5664   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    1.9313    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END

NP0329561
  Mrv2104 05272323213D          

116118  0  0  0  0            999 V2000
    8.4898   -3.0464    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -3.8928   -0.4818 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2173   -3.1417   -1.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4032   -2.2287   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -2.3632   -1.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6234   -3.2027   -1.6126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4737   -4.4246   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -4.6288   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.7052   -3.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -3.2674   -3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.6396   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -3.2334   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.3806   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.9393   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.1387   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.5548   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.5520    0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8836   -2.0491    1.7574 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2822   -2.9369   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9371   -2.5166   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -2.0326    0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6477   -2.3328    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5732   -1.5611    2.7271 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0631   -1.9391    2.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0826   -0.6499    3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2400    2.0907    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6531    3.1471    1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    4.4689    1.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1271    4.7780    2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    5.4499    1.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7566    5.4716    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    6.5673    1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    4.1817    0.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3247    4.3248   -0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2240    3.0900   -0.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1711    3.0664    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.4257    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    2.6292    0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7015    1.2164    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2275    0.2874    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    0.8679   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544   -0.1582   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.0084   -2.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.2393   -0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0329561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(O[H])O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C40H61NO14/c1-4-24(2)31-18-13-11-9-7-5-6-8-10-12-17-29(53-39-37(48)35(41)36(47)25(3)52-39)21-32-34(38(49)50)30(45)23-40(51,55-32)22-27(43)16-14-15-26(42)19-28(44)20-33(46)54-31/h5-13,17,24-25,27-32,34-37,39,43-45,47-48,51H,4,14-16,18-23,41H2,1-3H3,(H,49,50)/b6-5-,9-7-,10-8+,13-11-,17-12-/t24-,25+,27-,28-,29-,30-,31+,32-,34-,35-,36+,37-,39-,40-/s2

> <INCHI_KEY>
QHYNZYOPJOICJB-MPXKIUMVNA-N

> <FORMULA>
C40H61NO14

> <MOLECULAR_WEIGHT>
779.921

> <EXACT_MASS>
779.409205648

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.2932896097691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,9S,13R,15Z,17Z,19Z,21E,23Z,25R,27S,28S,29S)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-[(2S)-butan-2-yl]-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

> <JCHEM_LOGP>
-0.21523208418382628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.830175744007846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.667823635617125

> <JCHEM_PKA_STRONGEST_BASIC>
9.013696474654036

> <JCHEM_POLAR_SURFACE_AREA>
255.75999999999993

> <JCHEM_REFRACTIVITY>
204.58610000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,9S,13R,15Z,17Z,19Z,21E,23Z,25R,27S,28S,29S)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-[(2S)-butan-2-yl]-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0329561                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       8.490  -3.046   0.784  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.472  -3.893  -0.482  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.217  -3.142  -1.807  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.403  -2.229  -2.140  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.880  -2.363  -1.913  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.623  -3.203  -1.613  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.474  -4.425  -2.482  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.572  -4.629  -3.453  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.560  -3.705  -3.903  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.483  -3.267  -3.235  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.110  -3.640  -1.885  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.033  -3.233  -1.193  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.036  -2.381  -1.668  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.025  -1.939  -0.875  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.120  -1.139  -1.378  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.082  -0.555  -0.646  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.249  -0.552   0.849  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.626  -0.757   1.175  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.884  -2.049   1.757  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.083  -3.047   0.770  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.282  -2.937  -0.012  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.937  -2.517  -1.438  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.370  -2.033   0.595  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.648  -2.333   0.015  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.426  -2.268   2.114  0.00  0.00           C+0
HETATM   26  N   UNK     0      -8.573  -1.561   2.727  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.063  -1.939   2.761  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.083  -0.650   3.418  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.810   0.769   1.493  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.240   2.091   0.819  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.653   3.147   1.605  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.080   4.469   1.320  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.127   4.778   2.249  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.936   5.450   1.616  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.757   5.472   0.639  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.080   6.567   1.021  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.082   4.182   0.612  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.325   4.325  -0.285  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.224   3.090  -0.276  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.171   3.066   0.914  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.813   3.426   2.041  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.604   2.629   0.674  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.702   1.216   0.110  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.228   0.287   1.092  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.143   0.868  -0.244  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.154  -0.158  -1.348  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.575  -0.008  -2.417  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.902  -1.239  -0.999  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.670   4.604  -0.082  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.902   3.699  -0.203  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.041   4.415   0.253  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.726   2.321   0.485  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.721   2.068   1.597  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.908   1.838   1.460  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.219   2.093   2.844  0.00  0.00           O+0
HETATM   56  H   UNK     0       7.492  -2.675   1.028  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.821  -3.658   1.626  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.172  -2.199   0.701  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.725  -4.683  -0.355  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.438  -4.409  -0.556  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.207  -3.913  -2.588  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.518  -1.417  -1.417  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.336  -2.806  -2.159  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.268  -1.778  -3.129  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.811  -1.985  -2.945  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.626  -3.521  -0.563  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.751  -2.545  -1.697  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.183  -5.227  -2.296  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.615  -5.553  -4.030  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.678  -3.381  -4.938  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.824  -2.572  -3.755  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.777  -4.336  -1.380  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.930  -3.602  -0.174  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.039  -2.111  -2.721  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.015  -2.192   0.183  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.171  -1.010  -2.460  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.835  -0.008  -1.208  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.636  -1.339   1.298  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.015  -2.348   2.356  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.676  -3.958  -0.089  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.644  -1.466  -1.470  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.100  -3.100  -1.831  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.794  -2.641  -2.103  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.155  -0.973   0.392  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.295  -2.059   0.699  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.615  -3.338   2.261  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.484  -0.569   2.501  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.428  -1.572   3.741  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.909  -2.681   3.564  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.326  -0.160   3.037  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.123   0.785   2.544  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.711   0.778   1.532  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.699   2.117  -0.140  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.782   4.463   3.113  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.352   6.467   1.678  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.546   5.255   2.624  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.117   5.702  -0.368  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.530   6.313   1.851  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.396   3.930   1.629  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.524   3.348   0.241  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.907   5.208   0.010  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.985   4.497  -1.313  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.643   2.161  -0.298  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.835   3.120  -1.187  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.059   3.360  -0.002  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.133   2.683   1.632  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.044   1.111  -0.759  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.657   0.465   1.946  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.700   1.738  -0.613  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.678   0.482   0.633  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.935   4.302  -0.839  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.955   5.646  -0.278  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.077   3.527  -1.272  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.811   4.791   1.128  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.001   1.566  -0.258  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.014   1.931   3.404  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    3    6   48   65                                             
CONECT    6    5    7   66   67                                             
CONECT    7    6    8   68                                                  
CONECT    8    7    9   69                                                  
CONECT    9    8   10   70                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12   72                                                  
CONECT   12   11   13   73                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13   15   75                                                  
CONECT   15   14   16   76                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18   29   78                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   27   79                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   80                                             
CONECT   22   21   81   82   83                                             
CONECT   23   21   24   25   84                                             
CONECT   24   23   85                                                       
CONECT   25   23   26   27   86                                             
CONECT   26   25   87   88                                                  
CONECT   27   25   28   19   89                                             
CONECT   28   27   90                                                       
CONECT   29   17   30   91   92                                             
CONECT   30   29   31   52   93                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   49                                             
CONECT   33   32   94                                                       
CONECT   34   32   35   95   96                                             
CONECT   35   34   36   37   97                                             
CONECT   36   35   98                                                       
CONECT   37   35   38   99  100                                             
CONECT   38   37   39  101  102                                             
CONECT   39   38   40  103  104                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  105  106                                             
CONECT   43   42   44   45  107                                             
CONECT   44   43  108                                                       
CONECT   45   43   46  109  110                                             
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    5                                                       
CONECT   49   32   50  111  112                                             
CONECT   50   49   51   52  113                                             
CONECT   51   50  114                                                       
CONECT   52   50   53   30  115                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  116                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   55                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

View in JSmol

Synonyms

Value	Source
(15Z,17Z,19Z,21E,23Z)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylate	Generator

Chemical Formula

C₄₀H₆₁NO₁₄

Average Mass

779.9210 Da

Monoisotopic Mass

779.40921 Da

IUPAC Name

(1S,3S,9S,13R,15Z,17Z,19Z,21E,23Z,25R,27S,28S,29S)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-[(2S)-butan-2-yl]-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(O[H])O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1/C40H61NO14/c1-4-24(2)31-18-13-11-9-7-5-6-8-10-12-17-29(53-39-37(48)35(41)36(47)25(3)52-39)21-32-34(38(49)50)30(45)23-40(51,55-32)22-27(43)16-14-15-26(42)19-28(44)20-33(46)54-31/h5-13,17,24-25,27-32,34-37,39,43-45,47-48,51H,4,14-16,18-23,41H2,1-3H3,(H,49,50)/b6-5-,9-7-,10-8+,13-11-,17-12-/t24-,25+,27-,28-,29-,30-,31+,32-,34-,35-,36+,37-,39-,40-/s2

InChI Key

QHYNZYOPJOICJB-MPXKIUMVNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces eurocidicus	LOTUS Database	35616633

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	-0.22	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	204.59 m³·mol⁻¹	ChemAxon
Polarizability	83.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (NP0329561)

MOL for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D MOL for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D SDF for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D-SDF for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

PDB for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D PDB for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

SMILES for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

INCHI for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

Structure for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D Structure for NP0329561 ((15z,17z,19z,21e,23z)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,9,29-tetrahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)