Showing NP-Card for Dinemasporin A2 (NP0351894)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-11-17 10:47:37 UTC | |||||||||||||||
| Updated at | 2026-04-02 03:41:05 UTC | |||||||||||||||
| NP-MRD ID | NP0351894 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4964 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Dinemasporin A2 | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351894 (Dinemasporin A2)
Mrv2104 05242304002D
91 94 0 0 1 0 999 V2000
-1.8074 -3.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3020 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6704 3.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3849 3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7684 1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0505 0.5215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.1111 -2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9559 -1.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2414 -2.8985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1842 -2.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9020 -2.1995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9728 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1943 -5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -4.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0997 -4.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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6 7 1 6 0 0 0
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8 9 1 0 0 0 0
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31 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
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71 73 1 0 0 0 0
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87 88 1 0 0 0 0
87 89 2 0 0 0 0
76 90 2 0 0 0 0
75 91 2 0 0 0 0
70 91 1 0 0 0 0
M CHG 1 70 1
M END
3D SDF for NP0351894 (Dinemasporin A2)
Mrv2104 05242304002D
91 94 0 0 1 0 999 V2000
-1.8074 -3.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 -2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1270 0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5593 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 2.1217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9949 3.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 1.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 2.8970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2788 3.6722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0913 3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8091 3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9728 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1943 -5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5 66 2 0 0 0 0
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71 72 1 0 0 0 0
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74 75 1 0 0 0 0
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87 89 2 0 0 0 0
76 90 2 0 0 0 0
75 91 2 0 0 0 0
70 91 1 0 0 0 0
M CHG 1 70 1
M END
> <DATABASE_ID>
NP0351894
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC[N+]2=C(C)C=C3OC4=C(C(=O)C3=C2)C(C(O)=O)=C(O)C(OC)=C4)NC(=O)[C@@H](CCCCCCCC)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O
> <INCHI_IDENTIFIER>
InChI=1S/C60H88N12O18/c1-11-12-13-14-15-16-18-35-54(81)65-36(19-17-20-72-27-34-41(23-30(72)6)90-42-26-43(89-10)50(77)47(60(87)88)46(42)49(34)76)53(80)64-31(7)51(78)63-32(8)52(79)67-39(24-44(61)74)56(83)69-40(25-45(62)75)57(84)68-38(22-29(4)5)58(85)71-48(33(9)73)59(86)70-37(21-28(2)3)55(82)66-35/h23,26-29,31-33,35-40,48,73H,11-22,24-25H2,1-10H3,(H14-,61,62,63,64,65,66,67,68,69,70,71,74,75,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t31-,32-,33+,35+,36-,37+,38+,39-,40+,48-/m0/s1
> <INCHI_KEY>
MJMYJHRULXLNIV-SGWWYVQMSA-O
> <FORMULA>
C60H89N12O18
> <MOLECULAR_WEIGHT>
1266.437
> <EXACT_MASS>
1265.641230494
$$$$
PDB for NP0351894 (Dinemasporin A2)HEADER PROTEIN 24-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-MAY-23 0 HETATM 1 O UNK 0 -3.374 -5.820 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -3.901 -4.373 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.911 -3.193 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -3.437 -1.746 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.104 -0.976 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.104 0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.770 1.334 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.564 0.564 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.897 1.334 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.231 0.564 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.565 1.334 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.898 0.564 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.232 1.334 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.566 0.564 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -3.437 1.334 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.911 2.781 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.901 3.961 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.374 5.408 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.857 5.675 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.331 7.122 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.867 4.495 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 -5.417 3.693 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.944 5.140 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.460 5.408 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.987 6.855 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.504 7.122 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.997 8.034 0.000 0.00 0.00 O+0 HETATM 28 H UNK 0 -8.977 5.675 0.000 0.00 0.00 H+0 HETATM 29 N UNK 0 -8.450 4.228 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 -9.784 4.998 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.118 4.228 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.451 4.998 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -12.451 6.538 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.118 7.308 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -13.785 7.308 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 -11.118 2.688 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -12.634 2.421 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.161 0.973 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.678 0.706 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -15.668 1.886 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 -17.184 1.618 0.000 0.00 0.00 N+0 HETATM 42 O UNK 0 -15.141 3.333 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 -12.171 -0.206 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 -13.161 -1.386 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.634 -2.833 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -13.624 -4.013 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -15.141 -3.745 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 -16.131 -4.925 0.000 0.00 0.00 N+0 HETATM 49 O UNK 0 -15.668 -2.298 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 -11.118 -3.101 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 -11.118 -4.641 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.784 -5.411 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.784 -6.951 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 -8.450 -4.641 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 -7.460 -5.820 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.944 -5.553 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 -5.417 -4.106 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 -4.954 -6.733 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.987 -7.267 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -12.451 -5.411 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -14.678 -1.119 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -13.624 3.600 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -9.784 6.538 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.954 6.320 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -1.394 3.048 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -0.770 -1.746 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.394 -3.461 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.867 -4.908 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.649 -5.175 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 1.176 -6.623 0.000 0.00 0.00 N+1 HETATM 71 C UNK 0 2.693 -6.890 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.682 -5.710 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 3.219 -8.337 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.229 -9.517 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.713 -9.249 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.277 -10.429 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.250 -11.876 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 1.766 -12.144 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 2.756 -10.964 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 2.293 -13.591 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 1.303 -14.770 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 1.830 -16.218 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 3.346 -16.485 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.214 -14.503 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -1.203 -15.683 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.740 -13.056 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.257 -12.788 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -2.784 -11.341 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -3.247 -13.968 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -1.794 -10.162 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 0.186 -7.802 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 57 CONECT 3 2 4 67 CONECT 4 3 5 CONECT 5 4 6 66 CONECT 6 5 7 15 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 6 16 CONECT 16 15 17 65 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 23 CONECT 23 22 24 64 CONECT 24 23 25 28 29 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 24 CONECT 29 24 30 CONECT 30 29 31 63 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 31 37 CONECT 37 36 38 62 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 38 44 CONECT 44 43 45 61 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 45 51 CONECT 51 50 52 60 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 59 CONECT 56 55 57 58 CONECT 57 56 2 CONECT 58 56 CONECT 59 55 CONECT 60 51 CONECT 61 44 CONECT 62 37 CONECT 63 30 CONECT 64 23 CONECT 65 16 CONECT 66 5 CONECT 67 3 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 91 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 79 CONECT 75 74 76 91 CONECT 76 75 77 90 CONECT 77 76 78 86 CONECT 78 77 79 80 CONECT 79 78 74 CONECT 80 78 81 CONECT 81 80 82 84 CONECT 82 81 83 CONECT 83 82 CONECT 84 81 85 86 CONECT 85 84 CONECT 86 84 77 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 76 CONECT 91 75 70 MASTER 0 0 0 0 0 0 0 0 91 0 188 0 END SMILES for NP0351894 (Dinemasporin A2)[H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC[N+]2=C(C)C=C3OC4=C(C(=O)C3=C2)C(C(O)=O)=C(O)C(OC)=C4)NC(=O)[C@@H](CCCCCCCC)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O INCHI for NP0351894 (Dinemasporin A2)InChI=1S/C60H88N12O18/c1-11-12-13-14-15-16-18-35-54(81)65-36(19-17-20-72-27-34-41(23-30(72)6)90-42-26-43(89-10)50(77)47(60(87)88)46(42)49(34)76)53(80)64-31(7)51(78)63-32(8)52(79)67-39(24-44(61)74)56(83)69-40(25-45(62)75)57(84)68-38(22-29(4)5)58(85)71-48(33(9)73)59(86)70-37(21-28(2)3)55(82)66-35/h23,26-29,31-33,35-40,48,73H,11-22,24-25H2,1-10H3,(H14-,61,62,63,64,65,66,67,68,69,70,71,74,75,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t31-,32-,33+,35+,36-,37+,38+,39-,40+,48-/m0/s1 3D Structure for NP0351894 (Dinemasporin A2) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C60H89N12O18 | |||||||||||||||
| Average Mass | 1266.4370 Da | |||||||||||||||
| Monoisotopic Mass | 1265.64123 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]1(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC[N+]2=C(C)C=C3OC4=C(C(=O)C3=C2)C(C(O)=O)=C(O)C(OC)=C4)NC(=O)[C@@H](CCCCCCCC)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)O | |||||||||||||||
| InChI Identifier | InChI=1S/C60H88N12O18/c1-11-12-13-14-15-16-18-35-54(81)65-36(19-17-20-72-27-34-41(23-30(72)6)90-42-26-43(89-10)50(77)47(60(87)88)46(42)49(34)76)53(80)64-31(7)51(78)63-32(8)52(79)67-39(24-44(61)74)56(83)69-40(25-45(62)75)57(84)68-38(22-29(4)5)58(85)71-48(33(9)73)59(86)70-37(21-28(2)3)55(82)66-35/h23,26-29,31-33,35-40,48,73H,11-22,24-25H2,1-10H3,(H14-,61,62,63,64,65,66,67,68,69,70,71,74,75,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t31-,32-,33+,35+,36-,37+,38+,39-,40+,48-/m0/s1 | |||||||||||||||
| InChI Key | MJMYJHRULXLNIV-SGWWYVQMSA-O | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| Species | ||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
