NP-MRD: Showing NP-Card for 3'-O-α-D-Forosaminyl-(+)-griseusin A (NP0022562)

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Record Information

Version

1.0

Created at

2021-01-06 07:44:10 UTC

Updated at

2021-07-15 17:39:23 UTC

NP-MRD ID

NP0022562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-O-α-D-Forosaminyl-(+)-griseusin A

Provided By

NPAtlas

Description

3'-O-alpha-D-Forosaminyl-(+)-griseusin A is also known as 3'-O-forosaminyl-griseusin a or OF-griseusin a. 3'-O-α-D-Forosaminyl-(+)-griseusin A is found in Streptomyces griseus and Streptomyces sp.. It was first documented in 1994 (PMID: 7928686). Based on a literature review very few articles have been published on 3'-O-alpha-D-Forosaminyl-(+)-griseusin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108093D          

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M  END

     RDKit          3D

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    4.8866   -1.3413   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.2531   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.3850   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 31  5  1  0
 42 33  1  0
 19 10  1  0
 28 22  1  0
 17 12  1  0
 29 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  6
  8 50  1  0
  8 51  1  0
  8 52  1  0
 12 53  1  1
 13 54  1  0
 13 55  1  0
 17 56  1  1
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 31 61  1  1
 33 62  1  1
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  6
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  6
 41 75  1  0
 41 76  1  0
 41 77  1  0
M  END


  Mrv1652307042108093D          

 77 82  0  0  0  0            999 V2000
   -1.2051   -5.7716    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -4.6893   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -4.8693    0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -3.4991   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -2.5024   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1195   -2.1964   -2.4843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9704   -1.2727   -2.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2117   -2.0197   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.2895   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -0.7596   -0.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2405   -1.8975   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -2.0957    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5725   -1.6274   -0.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2565   -1.6442    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -1.6270    1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.6821    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.4314    1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7907    0.0040    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.2858    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    1.7030   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    2.0010   -1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.7918    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    4.1360    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    4.5384   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    5.1254    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    4.7265    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    3.4084    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    2.4413    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.0269    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.7500    3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.2227   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8483   -0.3217   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.1318    0.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6760    1.6117    0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0728    1.9779    1.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0317    1.6721   -0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3660    1.7218    0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.7940    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    3.0288    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.4348   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7840   -0.2927   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.3883    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -6.2475   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -5.3045    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -6.4758    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.8800   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -3.1625   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.8166   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -0.7305   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.3849   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.2023   -4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -3.0200   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -3.1932    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.6029   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -2.3635   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.9024    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    4.0322   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    6.1559    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    5.4687    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    3.0933    3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -1.4506    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.3398    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.1749   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    1.8765    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.3625    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    3.0678    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.5320   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.3740    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.1848    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.1628    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    3.3571   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    3.0612    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    3.7423    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    0.6933   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -1.3413   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.2531   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.3850   -2.4632 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 31  5  1  0  0  0  0
 42 33  1  0  0  0  0
 19 10  1  0  0  0  0
 28 22  1  0  0  0  0
 17 12  1  0  0  0  0
 29 18  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
 12 53  1  1  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 17 56  1  1  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 31 61  1  1  0  0  0
 33 62  1  1  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  6  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  6  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])[C@@]1([H])OC(=O)C([H])([H])[C@@]1([H])O[C@@]31O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13-,14-,17-,19-,20+,22-,28+,29-,30+/m1/s1

> <INCHI_KEY>
GBCIKOFDQWOMIP-BWUMEUBNSA-N

> <FORMULA>
C30H35NO11

> <MOLECULAR_WEIGHT>
585.606

> <EXACT_MASS>
585.221010951

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.87985591893864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,6R,11'R,15'R)-3-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.7969933966653093

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.02619283602789

> <JCHEM_PKA_STRONGEST_BASIC>
8.711172728205627

> <JCHEM_POLAR_SURFACE_AREA>
147.13

> <JCHEM_REFRACTIVITY>
144.41429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,6R,11'R,15'R)-3-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
   -1.2051   -5.7716    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -4.6893   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -4.8693    0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -3.4991   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -2.5024   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1195   -2.1964   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -1.2727   -2.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2117   -2.0197   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.2895   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -0.7596   -0.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2405   -1.8975   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -2.0957    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5725   -1.6274   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.6442    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -1.6270    1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.6821    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.4314    1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7907    0.0040    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.2858    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    1.7030   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    2.0010   -1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.7918    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    4.1360    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    4.5384   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    5.1254    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    4.7265    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    3.4084    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    2.4413    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.0269    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.7500    3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.2227   -0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8483   -0.3217   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.1318    0.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6760    1.6117    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    1.9779    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    1.6721   -0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3660    1.7218    0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.7940    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    3.0288    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.4348   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7840   -0.2927   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.3883    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -6.2475   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -5.3045    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -6.4758    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.8800   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -3.1625   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.8166   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -0.7305   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.3849   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.2023   -4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -3.0200   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -3.1932    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.6029   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -2.3635   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.9024    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    4.0322   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    6.1559    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    5.4687    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    3.0933    3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -1.4506    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.3398    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.1749   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    1.8765    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.3625    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    3.0678    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.5320   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.3740    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.1848    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.1628    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    3.3571   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    3.0612    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    3.7423    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    0.6933   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -1.3413   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.2531   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.3850   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 31  5  1  0
 42 33  1  0
 19 10  1  0
 28 22  1  0
 17 12  1  0
 29 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  6
  8 50  1  0
  8 51  1  0
  8 52  1  0
 12 53  1  1
 13 54  1  0
 13 55  1  0
 17 56  1  1
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 31 61  1  1
 33 62  1  1
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  6
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  6
 41 75  1  0
 41 76  1  0
 41 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.205  -5.772   0.317  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.285  -4.689  -0.099  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.949  -4.869   0.055  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.738  -3.499  -0.646  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.186  -2.502  -1.024  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.120  -2.196  -2.484  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.970  -1.273  -2.897  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.212  -2.020  -3.368  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.283  -0.290  -1.992  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.461  -0.760  -0.696  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.240  -1.898  -0.771  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.184  -2.096   0.156  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.572  -1.627  -0.230  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.256  -1.644   1.097  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.512  -1.627   1.285  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.282  -1.682   2.094  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.006  -1.431   1.498  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.791   0.004   1.223  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.053   0.286   0.166  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.838   1.703  -0.123  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.141   2.001  -1.124  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.388   2.792   0.681  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.178   4.136   0.396  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.434   4.538  -0.668  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.752   5.125   1.234  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.499   4.726   2.304  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.726   3.408   2.614  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.156   2.441   1.782  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.366   1.027   2.065  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.069   0.750   3.072  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.102  -1.223  -0.218  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.848  -0.322  -0.607  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.660   0.132   0.421  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.676   1.612   0.602  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.073   1.978   1.125  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.032   1.672  -0.011  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.366   1.722   0.457  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.739   0.794   1.453  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.938   3.029   0.552  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.640   0.435  -0.743  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.784  -0.293  -1.373  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.937  -0.388   0.165  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.579  -6.247  -0.624  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.076  -5.305   0.824  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.685  -6.476   0.978  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.198  -2.880  -0.797  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.015  -3.163  -3.030  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.124  -1.817  -2.795  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.599  -0.731  -3.820  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.104  -1.385  -3.182  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.173  -2.202  -4.462  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.293  -3.020  -2.897  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.275  -3.193   0.362  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.557  -0.603  -0.643  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.049  -2.364  -0.888  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.185  -1.902   2.066  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.975   4.032  -1.333  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.571   6.156   0.987  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.960   5.469   2.975  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.308   3.093   3.445  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.091  -1.451   0.868  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.353  -0.340   1.378  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.472   2.175  -0.334  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.973   1.877   1.421  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.240   1.363   2.011  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.084   3.068   1.321  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.906   2.532  -0.735  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.022   1.374   2.381  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.634   0.185   1.219  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.875   0.163   1.768  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.478   3.357  -0.365  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.660   3.061   1.385  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.096   3.742   0.742  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.880   0.693  -1.526  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.887  -1.341  -1.001  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.761   0.253  -1.275  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.603  -0.385  -2.463  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8    9   49                                             
CONECT    8    7   50   51   52                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   31   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   12   56                                             
CONECT   18   17   19   29                                                  
CONECT   19   18   20   10                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   57                                                       
CONECT   25   23   26   58                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   22                                                  
CONECT   29   28   30   18                                                  
CONECT   30   29                                                            
CONECT   31   10   32    5   61                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   42   62                                             
CONECT   34   33   35   63   64                                             
CONECT   35   34   36   65   66                                             
CONECT   36   35   37   40   67                                             
CONECT   37   36   38   39                                                  
CONECT   38   37   68   69   70                                             
CONECT   39   37   71   72   73                                             
CONECT   40   36   41   42   74                                             
CONECT   41   40   75   76   77                                             
CONECT   42   40   33                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   31                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   38                                                            
CONECT   69   38                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
   -1.2051   -5.7716    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -4.6893   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -4.8693    0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -3.4991   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -2.5024   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1195   -2.1964   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -1.2727   -2.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2117   -2.0197   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.2895   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -0.7596   -0.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2405   -1.8975   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -2.0957    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5725   -1.6274   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -1.6442    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -1.6270    1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -1.6821    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.4314    1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7907    0.0040    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.2858    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    1.7030   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    2.0010   -1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.7918    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    4.1360    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    4.5384   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    5.1254    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    4.7265    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    3.4084    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    2.4413    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.0269    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.7500    3.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7840   -0.2927   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.3883    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1985   -2.8800   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1730   -2.2023   -4.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5708    6.1559    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    5.4687    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    3.0933    3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -1.4506    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.3398    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.1749   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    1.8765    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.3625    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    3.0678    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.5320   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.3740    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    0.1848    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.1628    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    3.3571   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    3.0612    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8796    0.6933   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -1.3413   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.2531   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -0.3850   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3'-O-a-D-Forosaminyl-(+)-griseusin a	Generator
3'-O-Α-D-forosaminyl-(+)-griseusin a	Generator
3'-O-Forosaminyl-griseusin a	MeSH
OF-Griseusin a	MeSH
(11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0,.0,]heptadecane]-1'(10'),3'(8'),4',6'-tetraen-4-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₅NO₁₁

Average Mass

585.6060 Da

Monoisotopic Mass

585.22101 Da

IUPAC Name

(2S,3R,4S,6R,11'R,15'R)-3-{[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(OC(C)=O)C(OC2CCC(C(C)O2)N(C)C)C2(O[C@@H]3CC(=O)O[C@@H]3C3=C2C(=O)C2=C(C=CC=C2O)C3=O)O1

InChI Identifier

InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13?,14?,17?,19-,20?,22?,28+,29?,30?/m1/s1

InChI Key

GBCIKOFDQWOMIP-BWUMEUBNSA-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 griseus	Bacteria	KNApSAcK
Streptomyces sp.	NPAtlas	7928686

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	2.04	ALOGPS
logP	1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.41 m³·mol⁻¹	ChemAxon
Polarizability	58.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007947

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maruyama M, Nishida C, Takahashi Y, Naganawa H, Hamada M, Takeuchi T: 3'-O-alpha-D-forosaminyl-(+)-griseusin A from Streptomyces griseus. J Antibiot (Tokyo). 1994 Aug;47(8):952-4. doi: 10.7164/antibiotics.47.952. [PubMed:7928686 ]

Showing NP-Card for 3'-O-α-D-Forosaminyl-(+)-griseusin A (NP0022562)

MOL for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

3D MOL for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

3D SDF for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

3D-SDF for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

PDB for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

3D PDB for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

SMILES for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

INCHI for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

Structure for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)

3D Structure for NP0022562 (3'-O-α-D-Forosaminyl-(+)-griseusin A)