NP-MRD: Showing NP-Card for AB-400 (NP0003409)

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Record Information

Version

1.0

Created at

2020-12-09 00:40:29 UTC

Updated at

2021-07-15 16:46:21 UTC

NP-MRD ID

NP0003409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AB-400

Provided By

NPAtlas

Description

AB-400 is found in Streptomyces and Streptomyces costae. It was first documented in 2000 (PMID: 10966079).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 95 98  0  0  0  0            999 V2000
    5.7234    2.8985   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    1.8840    0.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2741    2.4014   -0.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4758    1.2230   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    1.2526   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.4698   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.5817   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    3.6998   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    3.4326   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8696    2.6559    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    2.2784    0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6561   -4.0626    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -2.4006    0.5494 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9325   -3.4475    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4567   -4.7507    0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -3.2816   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8192   -1.9516    0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2100   -1.1188    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.6106    1.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6769   -0.7541    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6624    1.2003    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6158   -2.3402    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8213    0.6149    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
    5.7234    2.8985   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117093D          

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 44 93  1  6  0  0  0
 46 94  1  0  0  0  0
 46 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003409

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N2O12/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(40)28(34)29(39)19(2)44-32)15-25-27(31(35)41)22(37)17-33(42,47-25)16-20(36)14-24-23(46-24)12-13-26(38)43-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42H,10,14-17,34H2,1-2H3,(H2,35,41)/b4-3-,7-5-,8-6-,11-9-,13-12-/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <INCHI_KEY>
GKGPPFUKCRYAST-UDMGDOCSSA-N

> <FORMULA>
C33H48N2O12

> <MOLECULAR_WEIGHT>
664.749

> <EXACT_MASS>
664.320724994

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39148789206298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,20Z,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxamide

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.23781817033333347

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.741195383506778

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.827759156713144

> <JCHEM_PKA_STRONGEST_BASIC>
9.11310078533977

> <JCHEM_POLAR_SURFACE_AREA>
236.77999999999997

> <JCHEM_REFRACTIVITY>
171.70480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,20Z,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
    5.7234    2.8985   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    1.8840    0.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2741    2.4014   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.2230   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    1.2526   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.4698   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.5817   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    3.6998   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    3.4326   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.3521   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.0880   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.5508   -0.9062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8405    1.5662    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    1.5189    0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8696    2.6559    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    2.2784    0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0971    3.1797   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    2.0362    1.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9375    1.3379    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    1.1120    2.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0828    1.1004    3.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    1.4295    1.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9267    2.5884    2.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.3641   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -1.5977    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4369   -2.2070    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -3.0575    0.6877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -4.0626    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -2.4006    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -3.4475    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4567   -4.7507    0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -3.2816   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -1.9516    0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2100   -1.1188    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.6106    1.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6769   -0.7541    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.3557    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    1.2003    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    1.7323    3.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    1.4759    1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.7330   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -3.8638   -0.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5819   -4.4573   -1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -2.4578   -0.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3538   -2.6111   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.3766   -1.4928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -2.0408    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    3.8019   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    3.1955    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    2.4988   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    1.0081   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    2.8651    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    3.1687   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.3969   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.3028   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5169   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    4.4844   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    4.0613   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    4.1009   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    2.5282   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.3807   -3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.0322   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    0.6670   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.2737   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    2.5979   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    3.3687   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    4.1116   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    2.9548    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7102    1.9435    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    0.0878    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.1336    4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    1.4315    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    0.5985    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    3.2937    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    0.1154    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.7913   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.1469    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.4422    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.5815    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -1.9850   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -3.2735    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -5.3312    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -3.4059   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -4.1329    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -1.3715   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -2.3402    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -1.0659    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    0.6149    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -3.1275   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -4.7615   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -4.4530    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -5.1280   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -2.0804   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -4.0852   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -3.2243   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 27 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 40  2  1  0
 22 14  1  0
 44 25  1  0
 35 33  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  6
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  6
 14 63  1  6
 16 64  1  6
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  1
 19 69  1  0
 20 70  1  6
 21 71  1  0
 21 72  1  0
 22 73  1  1
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  1
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  6
 35 86  1  1
 36 87  1  0
 37 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  1
 43 92  1  0
 44 93  1  6
 46 94  1  0
 46 95  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.723   2.898  -0.258  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.665   1.884   0.020  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.274   2.401  -0.370  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.476   1.223  -0.875  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.942   1.253  -2.083  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.470  -2.832  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.238   3.582  -2.282  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.098   3.700  -1.396  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.158   3.433  -1.732  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.564   2.352  -2.590  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.346   1.088  -2.269  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.610   0.551  -0.906  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.841   1.566   0.016  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.135   1.519   0.464  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.870   2.656   0.049  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.213   2.278   0.076  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.097   3.180  -0.721  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.714   2.036   1.469  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.938   1.338   1.330  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.783   1.112   2.206  0.00  0.00           C+0
HETATM   21  N   UNK     0      -5.083   1.100   3.625  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.317   1.430   1.940  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.927   2.588   2.607  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.566  -0.364  -0.376  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.243  -1.598   0.250  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.437  -2.207   1.153  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.533  -3.058   0.688  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.656  -4.063   1.649  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.888  -2.401   0.549  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.933  -3.447   0.859  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.457  -4.751   0.703  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.168  -3.282  -0.009  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.819  -1.952   0.130  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.210  -1.119   1.197  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.482  -1.611   1.314  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.677  -0.754   1.134  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.801   0.356   1.847  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.662   1.200   2.184  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.667   1.732   3.355  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.598   1.476   1.372  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.180  -3.733  -0.612  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.313  -3.864  -0.726  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.582  -4.457  -1.971  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.870  -2.458  -0.795  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.354  -2.611  -0.582  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.120  -3.377  -1.493  0.00  0.00           N+0
HETATM   47  O   UNK     0      -3.843  -2.041   0.413  0.00  0.00           O+0
HETATM   48  H   UNK     0       5.321   3.802  -0.777  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.291   3.196   0.647  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.504   2.499  -0.972  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.856   1.008  -0.623  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.759   2.865   0.474  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.388   3.169  -1.163  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.391   0.397  -0.186  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.689   0.303  -2.525  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.874   2.517  -3.925  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.841   4.484  -2.566  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.283   4.061  -0.381  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.978   4.101  -1.353  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.093   2.528  -3.554  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.962   0.381  -3.003  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.557  -0.032  -1.022  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.683   0.667  -0.012  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.242   1.274  -0.438  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.011   2.598  -1.014  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.571   3.369  -1.700  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.384   4.112  -0.229  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.912   2.955   2.046  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.710   1.944   1.414  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.954   0.088   1.821  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.074   0.134   4.025  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.091   1.432   3.704  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.726   0.599   2.346  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.619   3.294   2.481  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.095   0.115   0.386  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.099  -0.791  -1.150  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.097  -1.147   0.841  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.254  -4.442   1.772  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.925  -1.581   1.312  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.058  -1.985  -0.466  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.263  -3.273   1.905  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.249  -5.331   0.593  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.806  -3.406  -1.064  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.842  -4.133   0.208  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.006  -1.371  -0.812  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.616  -2.340   2.161  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.422  -1.066   0.415  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.821   0.615   2.178  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.530  -3.127  -1.476  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.599  -4.761  -0.704  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.755  -4.453   0.103  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.297  -5.128  -1.921  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.679  -2.080  -1.827  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.809  -4.085  -1.181  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.990  -3.224  -2.509  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   40   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6    5    7   56                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7    9   58                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12   61                                                  
CONECT   12   11   13   24   62                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   22   63                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   64                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   19   20   68                                             
CONECT   19   18   69                                                       
CONECT   20   18   21   22   70                                             
CONECT   21   20   71   72                                                  
CONECT   22   20   23   14   73                                             
CONECT   23   22   74                                                       
CONECT   24   12   25   75   76                                             
CONECT   25   24   26   44   77                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29   41                                             
CONECT   28   27   78                                                       
CONECT   29   27   30   79   80                                             
CONECT   30   29   31   32   81                                             
CONECT   31   30   82                                                       
CONECT   32   30   33   83   84                                             
CONECT   33   32   34   35   85                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   33   86                                             
CONECT   36   35   37   87                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2                                                       
CONECT   41   27   42   89   90                                             
CONECT   42   41   43   44   91                                             
CONECT   43   42   92                                                       
CONECT   44   42   45   25   93                                             
CONECT   45   44   46   47                                                  
CONECT   46   45   94   95                                                  
CONECT   47   45                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   46                                                            
CONECT   95   46                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  196    0
END

RDKit          3D

95 98  0  0  0  0  0  0  0  0999 V2000
    5.7234    2.8985   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    1.8840    0.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2741    2.4014   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.2230   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    1.2526   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.4698   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.5817   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    3.6998   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    3.4326   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.3521   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.0880   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.5508   -0.9062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8405    1.5662    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    1.5189    0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8696    2.6559    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    2.2784    0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0971    3.1797   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    2.0362    1.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9375    1.3379    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    1.1120    2.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0828    1.1004    3.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    1.4295    1.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9267    2.5884    2.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.3641   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -1.5977    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4369   -2.2070    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -3.0575    0.6877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -4.0626    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -2.4006    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -3.4475    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4567   -4.7507    0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -3.2816   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -1.9516    0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2100   -1.1188    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.6106    1.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6769   -0.7541    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.3557    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    1.2003    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    1.7323    3.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    1.4759    1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.7330   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -3.8638   -0.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5819   -4.4573   -1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -2.4578   -0.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3538   -2.6111   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.3766   -1.4928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -2.0408    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    3.8019   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    3.1955    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    2.4988   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    1.0081   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    2.8651    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    3.1687   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.3969   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.3028   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5169   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    4.4844   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    4.0613   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    4.1009   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    2.5282   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.3807   -3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.0322   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    0.6670   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.2737   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    2.5979   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    3.3687   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    4.1116   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9537    0.0878    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.1336    4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    1.4315    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6195    3.2937    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    0.1154    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.7913   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9249   -1.5815    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -1.9850   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2493   -5.3312    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -3.4059   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -4.1329    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -1.3715   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -2.3402    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -1.0659    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    0.6149    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -3.1275   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -4.7615   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2973   -5.1280   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -2.0804   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -4.0852   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -3.2243   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  1  0
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 38 40  1  0
 27 41  1  0
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 35 33  1  0
  1 48  1  0
  1 49  1  0
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  2 51  1  6
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  4 54  1  0
  5 55  1  0
  6 56  1  0
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 29 79  1  0
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 36 87  1  0
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 41 89  1  0
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 43 92  1  0
 44 93  1  6
 46 94  1  0
 46 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₈N₂O₁₂

Average Mass

664.7490 Da

Monoisotopic Mass

664.32072 Da

IUPAC Name

(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,20Z,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(N)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C/C(=O)O[C@H](C)C\C=C/C=C\C=C/C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C33H48N2O12/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(40)28(34)29(39)19(2)44-32)15-25-27(31(35)41)22(37)17-33(42,47-25)16-20(36)14-24-23(46-24)12-13-26(38)43-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42H,10,14-17,34H2,1-2H3,(H2,35,41)/b4-3-,7-5-,8-6-,11-9-,13-12-/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

InChI Key

GKGPPFUKCRYAST-UDMGDOCSSA-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	10966079
Streptomyces costae	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	0.24	ALOGPS
logP	-0.24	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	171.7 m³·mol⁻¹	ChemAxon
Polarizability	68.39 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	No	ChemAxon

External Links

Not Available

References

General References

Canedo LM, Costa L, Criado LM, Fernandez Puentes JL, Moreno MA: AB-400, a new tetraene macrolide isolated from Streptomyces costae. J Antibiot (Tokyo). 2000 Jun;53(6):623-6. doi: 10.7164/antibiotics.53.623. [PubMed:10966079 ]

Showing NP-Card for AB-400 (NP0003409)

MOL for NP0003409 (AB-400)

3D MOL for NP0003409 (AB-400)

3D SDF for NP0003409 (AB-400)

3D-SDF for NP0003409 (AB-400)

PDB for NP0003409 (AB-400)

3D PDB for NP0003409 (AB-400)

SMILES for NP0003409 (AB-400)

INCHI for NP0003409 (AB-400)

Structure for NP0003409 (AB-400)

3D Structure for NP0003409 (AB-400)