NP-MRD: Showing NP-Card for Salinirifamycin E (NP0351018)

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Record Information

Version

2.0

Created at

2025-05-13 03:52:00 UTC

Updated at

2025-05-15 00:02:19 UTC

NP-MRD ID

NP0351018

Natural Product DOI

https://doi.org/10.57994/4005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salinirifamycin E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02232306172D          

 56 60  0  0  1  0            999 V2000
    3.4207   -1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -2.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -4.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0381   -4.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -3.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -5.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -5.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -4.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -4.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -3.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4694   -2.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3006   -2.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618   -1.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4273   -1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -1.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2803   -0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   -0.2996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8573    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    0.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8535    0.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0539    1.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2128    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    2.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685    2.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -5.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
 13 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  0  0  0  0
 41 45  1  6  0  0  0
 45 46  1  0  0  0  0
 40 47  1  1  0  0  0
 39 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 30 52  1  1  0  0  0
 24 53  2  0  0  0  0
 22 54  2  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  0  0  0  0
 12 56  2  0  0  0  0
  6 56  1  0  0  0  0
  2 56  1  0  0  0  0
M  END


  Mrv2104 02232306172D          

 56 60  0  0  1  0            999 V2000
    3.4207   -1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -2.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -4.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0381   -4.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -3.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -4.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -5.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -5.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -4.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -4.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -3.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4694   -2.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3006   -2.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618   -1.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4273   -1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -1.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2803   -0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   -0.2996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8573    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    0.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8535    0.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0539    1.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2128    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    2.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685    2.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -5.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
 13 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  0  0  0  0
 41 45  1  6  0  0  0
 45 46  1  0  0  0  0
 40 47  1  1  0  0  0
 39 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 30 52  1  1  0  0  0
 24 53  2  0  0  0  0
 22 54  2  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  0  0  0  0
 12 56  2  0  0  0  0
  6 56  1  0  0  0  0
  2 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(C=CC(=N1)[C@@H](C)O)C4=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N2O12/c1-18-12-11-13-19(2)41(52)44-33-32-26(14-15-27(43-32)24(7)45)29-30(37(33)50)36(49)23(6)39-31(29)40(51)42(9,56-39)54-17-16-28(53-10)20(3)38(55-25(8)46)22(5)35(48)21(4)34(18)47/h11-18,20-22,24,28,34-35,38,45,47-50H,1-10H3,(H,44,52)/b12-11-,17-16-,19-13-/t18-,20+,21+,22+,24+,28-,34-,35+,38+,42-/m0/s1

> <INCHI_KEY>
QSQHJFZHHUUKGR-ZWUPNAHESA-N

> <FORMULA>
C42H52N2O12

> <MOLECULAR_WEIGHT>
776.88

> <EXACT_MASS>
776.352025122

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.79497348799937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,33-tetrahydroxy-28-[(1R)-1-hydroxyethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,34-dioxa-24,27-diazapentacyclo[23.7.1.1^{4,7}.0^{5,32}.0^{26,31}]tetratriaconta-1,3,5(32),9,19,21,25(33),26(31),27,29-decaen-13-yl acetate

> <JCHEM_LOGP>
4.340226648460311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6585446994553505

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.264923234177801

> <JCHEM_PKA_STRONGEST_BASIC>
4.36745839903632

> <JCHEM_POLAR_SURFACE_AREA>
214.19999999999996

> <JCHEM_REFRACTIVITY>
210.5262000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,33-tetrahydroxy-28-[(1R)-1-hydroxyethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,34-dioxa-24,27-diazapentacyclo[23.7.1.1^{4,7}.0^{5,32}.0^{26,31}]tetratriaconta-1,3,5(32),9,19,21,25(33),26(31),27,29-decaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-23         0                                  
HETATM    1  O   UNK     0       6.385  -2.187   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.788  -2.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.103  -0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.117   0.735   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.545  -0.902   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.300  -2.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.029  -3.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.373  -2.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.141  -4.965   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.490  -4.977   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.614  -5.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.881  -4.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.211  -5.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.800  -4.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.560  -5.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.805  -6.577   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.761  -7.923   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.071  -7.919   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.052  -9.740   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.216  -7.193   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.383  -6.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.157  -7.894   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.260  -9.035   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.765  -9.466   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.314  -9.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.517 -11.193   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.841  -9.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.255  -8.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.461  -7.744   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.378  -6.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.943  -5.056   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.495  -5.508   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.115  -3.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.731  -3.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.883  -1.983   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.457  -1.626   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.258  -0.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.667   0.210   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.259   0.668   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.927   1.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.434   2.098   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.864   2.165   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.345   1.726   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.095   0.707   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.448   3.817   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.596   5.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.575   3.054   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.471   1.882   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.935   3.421   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.881   4.544   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.435   3.773   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.771  -7.431   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.436 -11.116   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.727  -7.236   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.408  -8.754   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.693  -3.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4    5   44                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   54                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   13   20   22                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   53                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   52                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    3                                                       
CONECT   45   41   46                                                       
CONECT   46   45                                                            
CONECT   47   40                                                            
CONECT   48   39   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   30                                                            
CONECT   53   24                                                            
CONECT   54   22   11   55                                                  
CONECT   55   54                                                            
CONECT   56   12    6    2                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂N₂O₁₂

Average Mass

776.8800 Da

Monoisotopic Mass

776.35203 Da

IUPAC Name

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,33-tetrahydroxy-28-[(1R)-1-hydroxyethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,34-dioxa-24,27-diazapentacyclo[23.7.1.1^{4,7}.0^{5,32}.0^{26,31}]tetratriaconta-1,3,5(32),9,19,21,25(33),26(31),27,29-decaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(C=CC(=N1)[C@@H](C)O)C4=C3C2=O

InChI Identifier

InChI=1S/C42H52N2O12/c1-18-12-11-13-19(2)41(52)44-33-32-26(14-15-27(43-32)24(7)45)29-30(37(33)50)36(49)23(6)39-31(29)40(51)42(9,56-39)54-17-16-28(53-10)20(3)38(55-25(8)46)22(5)35(48)21(4)34(18)47/h11-18,20-22,24,28,34-35,38,45,47-50H,1-10H3,(H,44,52)/b12-11-,17-16-,19-13-/t18-,20+,21+,22+,24+,28-,34-,35+,38+,42-/m0/s1

InChI Key

QSQHJFZHHUUKGR-ZWUPNAHESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, C2D6OS, experimental)	alisonquimicaufc@hotmail.com	Universidade Federal do Ceará	Alison Batista da Silva	2025-05-13	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, C2D6OS, experimental)	alisonquimicaufc@hotmail.com	Universidade Federal do Ceará	Alison Batista da Silva	2025-05-13	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	alisonquimicaufc@hotmail.com	Universidade Federal do Ceará	Alison Batista da Silva	2025-05-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, C2D6OS, experimental)	alisonquimicaufc@hotmail.com	Universidade Federal do Ceará	Alison Batista da Silva	2025-05-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 300 MHz, C2D6OS, experimental)	alisonquimicaufc@hotmail.com	Universidade Federal do Ceará	Alison Batista da Silva	2025-05-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	alisonquimicaufc@hotmail.com	Universidade Federal do Ceará	Alison Batista da Silva	2025-05-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salinispora arenicola		Not Available

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	4.34	ChemAxon
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	210.53 m³·mol⁻¹	ChemAxon
Polarizability	80.79 Å³	ChemAxon
Number of Rings	5	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

Showing NP-Card for Salinirifamycin E (NP0351018)

MOL for NP0351018 (Salinirifamycin E)

3D MOL for NP0351018 (Salinirifamycin E)

3D SDF for NP0351018 (Salinirifamycin E)

3D-SDF for NP0351018 (Salinirifamycin E)

PDB for NP0351018 (Salinirifamycin E)

3D PDB for NP0351018 (Salinirifamycin E)

SMILES for NP0351018 (Salinirifamycin E)

INCHI for NP0351018 (Salinirifamycin E)

Structure for NP0351018 (Salinirifamycin E)

3D Structure for NP0351018 (Salinirifamycin E)