Showing NP-Card for SPA-6952A (NP0006021)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:06:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006021 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SPA-6952A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SPA-6952A is found in Streptomyces sp. It was first documented in 2005 (PMID: 16156518). Based on a literature review very few articles have been published on (8'Z,22'Z)-5-[5-(dimethylamino)-6-methyloxan-2-yl]-15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]Triacontane]-3'(7'),8',22'-trien-24'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006021 (SPA-6952A)
Mrv1652307012119023D
146150 0 0 0 0 999 V2000
-6.1965 -2.8318 -3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1861 -1.6067 -1.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4809 0.3580 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2387 1.2193 0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4608 1.8177 -0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4511 0.6918 -0.7652 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7091 2.2368 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006021 (SPA-6952A)
RDKit 3D
146150 0 0 0 0 0 0 0 0999 V2000
-6.1965 -2.8318 -3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9332 -2.3639 -4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -1.1626 -3.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4418 -0.2089 -3.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6385 -0.4993 -1.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4344 -0.1478 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 0.3580 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4608 1.8177 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 0.6918 -0.7652 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4984 0.5952 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5663 -0.4359 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7467 0.0144 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2704 0.1288 2.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2453 0.9727 3.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5248 0.2210 3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 2.1699 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 0.5889 2.5914 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8202 1.9310 3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9834 0.5346 1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.2274 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 1.4175 -1.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7333 1.6290 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 2.2903 -2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 2.2775 -4.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 3.0631 -3.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 4.1171 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 4.5644 -1.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2477 6.0936 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4389 3.8888 0.0675 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6989 4.5303 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6709 5.0582 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4957 -2.7607 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1713 -3.9139 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
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63146 1 0
M END
3D SDF for NP0006021 (SPA-6952A)
Mrv1652307012119023D
146150 0 0 0 0 999 V2000
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18 90 1 0 0 0 0
19 91 1 1 0 0 0
20 92 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
22 95 1 0 0 0 0
22 96 1 0 0 0 0
23 97 1 1 0 0 0
27 98 1 0 0 0 0
28 99 1 0 0 0 0
30100 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 0 0 0 0
32104 1 6 0 0 0
33105 1 0 0 0 0
34106 1 1 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 6 0 0 0
37111 1 0 0 0 0
38112 1 1 0 0 0
39113 1 0 0 0 0
40114 1 1 0 0 0
41115 1 0 0 0 0
43116 1 0 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
50130 1 0 0 0 0
51131 1 0 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 1 0 0 0
57135 1 6 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
61139 1 0 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006021
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]3([H])C([H])([H])C4=C(\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(O4)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[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/C49H83NO13/c1-11-33(51)25-39-34(36-19-18-35(50(9)10)31(4)59-36)20-24-49(63-39)28-40-29(2)37(62-49)26-38-32(27-46(5,6)61-38)17-15-13-12-14-16-22-47(7,57)45(56)43(54)42(53)30(3)44(55)48(8,58)23-21-41(52)60-40/h15,17,21,23,29-31,33-37,39-40,42-45,51,53-58H,11-14,16,18-20,22,24-28H2,1-10H3/b17-15-,23-21-/t29-,30+,31-,33+,34+,35-,36+,37-,39+,40-,42+,43-,44+,45-,47+,48+,49+/m0/s1
> <INCHI_KEY>
KBPPQJSJPVPHEB-IUFKAHDJSA-N
> <FORMULA>
C49H83NO13
> <MOLECULAR_WEIGHT>
894.197
> <EXACT_MASS>
893.586441737
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
100.35798601985783
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'S,2R,5R,6R,8'Z,15'R,16'S,17'S,18'R,19'R,20'R,21'R,22'Z,26'S,30'S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-15',16',17',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-3'(7'),8',22'-trien-24'-one
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
3.733075210333337
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.284461687499554
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.609897528182074
> <JCHEM_PKA_STRONGEST_BASIC>
9.26938066925008
> <JCHEM_POLAR_SURFACE_AREA>
208.06999999999996
> <JCHEM_REFRACTIVITY>
242.92540000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,5R,6R,8'Z,15'R,16'S,17'S,18'R,19'R,20'R,21'R,22'Z,26'S,30'S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-15',16',17',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-3'(7'),8',22'-trien-24'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006021 (SPA-6952A)
RDKit 3D
146150 0 0 0 0 0 0 0 0999 V2000
-6.1965 -2.8318 -3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9332 -2.3639 -4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4418 -0.2089 -3.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 -1.6067 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4809 0.3580 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2387 1.2193 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5663 -0.4359 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7467 0.0144 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2704 0.1288 2.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2453 0.9727 3.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5248 0.2210 3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 2.1699 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 0.5889 2.5914 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8213 1.4175 -1.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7333 1.6290 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 2.2903 -2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 2.2775 -4.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 3.0631 -3.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 4.1171 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 4.5644 -1.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2477 6.0936 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 4.4249 -1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 3.8888 0.0675 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6989 4.5303 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 3.8251 0.4971 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6709 5.0582 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6438 2.6425 -0.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3118 2.9359 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 2.2368 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8385 1.8092 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 1.1548 1.9327 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4692 1.5441 3.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1623 -0.0585 1.7309 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5243 0.1753 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 -0.4271 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 -1.2655 2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 -1.4167 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 -2.8741 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 -2.7607 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -4.0019 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -3.9139 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -4.4723 -2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2791 -3.2773 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6838 -1.8582 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -0.9577 -0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2922 0.2278 -0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4530 0.5981 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3531 -5.8978 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -5.3401 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9506 -3.1911 -4.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8425 -0.4530 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1260 0.9494 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5125 -0.7876 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3757 -0.9211 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9406 0.1856 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1828 0.7885 3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3553 -0.8057 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7313 2.5466 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4948 2.0462 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8019 2.9458 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 -0.1353 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7686 2.0257 3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 1.8545 4.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 2.7780 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7338 2.2497 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 2.7883 -3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 4.7316 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 6.6340 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 6.4605 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 6.3418 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 4.5850 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0486 2.8403 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 4.0951 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 3.6316 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 4.9418 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 5.9614 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 5.2165 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9998 1.7608 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1297 2.3127 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0807 3.0709 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6266 1.6199 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 0.9411 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2825 2.1250 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2466 -0.4877 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5370 -0.1052 3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8968 1.1941 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1732 -0.6776 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -2.1291 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6122 -0.9848 3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 -0.9887 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 -0.8874 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 -3.4186 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5526 -3.3199 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 -1.9769 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -2.3601 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 -4.8451 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 -4.2781 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 -3.3975 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -5.0302 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -1.5362 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -1.8004 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 -1.6026 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -0.1042 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 1.0098 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 1.3997 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 -0.2824 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 -4.5619 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1018 -5.2981 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 -6.3974 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 -6.6936 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -6.3680 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 -5.0138 -2.6524 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
3 5 1 0
5 6 1 0
6 7 1 0
8 7 1 6
8 9 1 0
9 10 1 0
10 11 1 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
15 19 1 0
19 20 1 0
19 21 1 0
8 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
29 31 1 6
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 6
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
53 59 1 0
59 60 1 0
60 61 1 6
60 62 1 0
60 63 1 0
11 6 1 0
21 12 1 0
57 23 1 0
56 8 1 0
63 52 1 0
1 64 1 0
1 65 1 0
1 66 1 0
2 67 1 0
2 68 1 0
3 69 1 6
4 70 1 0
5 71 1 0
5 72 1 0
6 73 1 1
9 74 1 0
9 75 1 0
10 76 1 0
10 77 1 0
11 78 1 6
12 79 1 1
13 80 1 0
13 81 1 0
14 82 1 0
14 83 1 0
15 84 1 1
17 85 1 0
17 86 1 0
17 87 1 0
18 88 1 0
18 89 1 0
18 90 1 0
19 91 1 1
20 92 1 0
20 93 1 0
20 94 1 0
22 95 1 0
22 96 1 0
23 97 1 1
27 98 1 0
28 99 1 0
30100 1 0
30101 1 0
30102 1 0
31103 1 0
32104 1 6
33105 1 0
34106 1 1
35107 1 0
35108 1 0
35109 1 0
36110 1 6
37111 1 0
38112 1 1
39113 1 0
40114 1 1
41115 1 0
43116 1 0
43117 1 0
43118 1 0
44119 1 0
45120 1 0
45121 1 0
46122 1 0
46123 1 0
47124 1 0
47125 1 0
48126 1 0
48127 1 0
49128 1 0
49129 1 0
50130 1 0
51131 1 0
54132 1 0
54133 1 0
55134 1 1
57135 1 6
58136 1 0
58137 1 0
58138 1 0
61139 1 0
61140 1 0
61141 1 0
62142 1 0
62143 1 0
62144 1 0
63145 1 0
63146 1 0
M END
PDB for NP0006021 (SPA-6952A)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 -6.197 -2.832 -3.446 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.933 -2.364 -4.093 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.403 -1.163 -3.283 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.442 -0.209 -3.357 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.186 -1.607 -1.863 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.639 -0.499 -1.022 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.434 -0.148 -1.644 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.481 0.358 -0.730 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.239 1.219 0.296 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.461 1.818 -0.371 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.451 0.692 -0.765 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.498 0.595 0.308 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.566 -0.436 0.061 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.747 0.014 0.935 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.270 0.129 2.336 0.00 0.00 C+0 HETATM 16 N UNK 0 -8.245 0.973 3.040 0.00 0.00 N+0 HETATM 17 C UNK 0 -9.525 0.221 3.036 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.562 2.170 2.253 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.893 0.589 2.591 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.820 1.931 3.335 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.983 0.535 1.573 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.604 1.227 -1.509 0.00 0.00 C+0 HETATM 23 C UNK 0 0.821 1.418 -1.050 0.00 0.00 C+0 HETATM 24 O UNK 0 1.733 1.629 -2.014 0.00 0.00 O+0 HETATM 25 C UNK 0 2.320 2.290 -2.996 0.00 0.00 C+0 HETATM 26 O UNK 0 1.723 2.277 -4.167 0.00 0.00 O+0 HETATM 27 C UNK 0 3.548 3.063 -3.058 0.00 0.00 C+0 HETATM 28 C UNK 0 3.898 4.117 -2.349 0.00 0.00 C+0 HETATM 29 C UNK 0 3.103 4.564 -1.211 0.00 0.00 C+0 HETATM 30 C UNK 0 3.248 6.094 -1.034 0.00 0.00 C+0 HETATM 31 O UNK 0 1.764 4.425 -1.539 0.00 0.00 O+0 HETATM 32 C UNK 0 3.439 3.889 0.068 0.00 0.00 C+0 HETATM 33 O UNK 0 2.699 4.530 1.091 0.00 0.00 O+0 HETATM 34 C UNK 0 4.842 3.825 0.497 0.00 0.00 C+0 HETATM 35 C UNK 0 5.671 5.058 0.348 0.00 0.00 C+0 HETATM 36 C UNK 0 5.644 2.643 -0.014 0.00 0.00 C+0 HETATM 37 O UNK 0 6.312 2.936 -1.200 0.00 0.00 O+0 HETATM 38 C UNK 0 6.709 2.237 0.980 0.00 0.00 C+0 HETATM 39 O UNK 0 7.838 1.809 0.247 0.00 0.00 O+0 HETATM 40 C UNK 0 6.261 1.155 1.933 0.00 0.00 C+0 HETATM 41 O UNK 0 6.469 1.544 3.277 0.00 0.00 O+0 HETATM 42 C UNK 0 7.162 -0.059 1.731 0.00 0.00 C+0 HETATM 43 C UNK 0 8.524 0.175 2.320 0.00 0.00 C+0 HETATM 44 O UNK 0 7.249 -0.427 0.391 0.00 0.00 O+0 HETATM 45 C UNK 0 6.575 -1.266 2.461 0.00 0.00 C+0 HETATM 46 C UNK 0 5.175 -1.417 1.972 0.00 0.00 C+0 HETATM 47 C UNK 0 4.800 -2.874 1.657 0.00 0.00 C+0 HETATM 48 C UNK 0 3.496 -2.761 0.894 0.00 0.00 C+0 HETATM 49 C UNK 0 3.063 -4.002 0.205 0.00 0.00 C+0 HETATM 50 C UNK 0 3.171 -3.914 -1.278 0.00 0.00 C+0 HETATM 51 C UNK 0 2.248 -4.472 -2.047 0.00 0.00 C+0 HETATM 52 C UNK 0 0.849 -4.339 -1.677 0.00 0.00 C+0 HETATM 53 C UNK 0 0.279 -3.277 -1.163 0.00 0.00 C+0 HETATM 54 C UNK 0 0.684 -1.858 -1.456 0.00 0.00 C+0 HETATM 55 C UNK 0 0.389 -0.958 -0.273 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.937 -0.694 -0.072 0.00 0.00 O+0 HETATM 57 C UNK 0 1.292 0.228 -0.194 0.00 0.00 C+0 HETATM 58 C UNK 0 1.453 0.598 1.261 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.750 -3.682 -0.312 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.995 -5.066 -0.476 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.466 -5.402 -0.564 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.353 -5.898 0.625 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.286 -5.340 -1.791 0.00 0.00 C+0 HETATM 64 H UNK 0 -6.710 -2.071 -2.831 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.951 -3.191 -4.203 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.039 -3.708 -2.766 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.037 -2.074 -5.142 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.161 -3.154 -3.985 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.528 -0.712 -3.765 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.526 0.076 -4.295 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.403 -2.414 -1.922 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.150 -2.033 -1.521 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.321 -1.010 -0.053 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.573 0.586 1.119 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.613 2.035 0.656 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.979 2.433 0.388 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.225 2.447 -1.230 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.942 1.060 -1.673 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.051 1.587 0.258 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.316 -1.447 0.426 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.843 -0.453 -0.989 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.126 0.949 0.487 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.512 -0.788 0.858 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.376 -0.921 2.781 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.941 0.186 2.028 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.183 0.789 3.720 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.355 -0.806 3.468 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.731 2.547 1.663 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.495 2.046 1.659 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.802 2.946 3.021 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.467 -0.135 3.378 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.769 2.026 3.891 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.033 1.855 4.137 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.621 2.778 2.666 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.512 0.876 -2.583 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.059 2.235 -1.609 0.00 0.00 H+0 HETATM 97 H UNK 0 0.734 2.250 -0.278 0.00 0.00 H+0 HETATM 98 H UNK 0 4.353 2.788 -3.780 0.00 0.00 H+0 HETATM 99 H UNK 0 4.797 4.732 -2.558 0.00 0.00 H+0 HETATM 100 H UNK 0 2.514 6.634 -1.704 0.00 0.00 H+0 HETATM 101 H UNK 0 4.221 6.460 -1.359 0.00 0.00 H+0 HETATM 102 H UNK 0 2.934 6.342 -0.016 0.00 0.00 H+0 HETATM 103 H UNK 0 1.142 4.585 -0.796 0.00 0.00 H+0 HETATM 104 H UNK 0 3.049 2.840 0.072 0.00 0.00 H+0 HETATM 105 H UNK 0 3.041 4.095 1.934 0.00 0.00 H+0 HETATM 106 H UNK 0 4.813 3.632 1.619 0.00 0.00 H+0 HETATM 107 H UNK 0 6.555 4.942 1.048 0.00 0.00 H+0 HETATM 108 H UNK 0 5.159 5.961 0.779 0.00 0.00 H+0 HETATM 109 H UNK 0 6.126 5.216 -0.629 0.00 0.00 H+0 HETATM 110 H UNK 0 5.000 1.761 -0.204 0.00 0.00 H+0 HETATM 111 H UNK 0 6.130 2.313 -1.920 0.00 0.00 H+0 HETATM 112 H UNK 0 7.081 3.071 1.597 0.00 0.00 H+0 HETATM 113 H UNK 0 7.627 1.620 -0.693 0.00 0.00 H+0 HETATM 114 H UNK 0 5.200 0.941 1.845 0.00 0.00 H+0 HETATM 115 H UNK 0 7.282 2.125 3.303 0.00 0.00 H+0 HETATM 116 H UNK 0 9.247 -0.488 1.769 0.00 0.00 H+0 HETATM 117 H UNK 0 8.537 -0.105 3.393 0.00 0.00 H+0 HETATM 118 H UNK 0 8.897 1.194 2.234 0.00 0.00 H+0 HETATM 119 H UNK 0 8.173 -0.678 0.119 0.00 0.00 H+0 HETATM 120 H UNK 0 7.218 -2.129 2.278 0.00 0.00 H+0 HETATM 121 H UNK 0 6.612 -0.985 3.553 0.00 0.00 H+0 HETATM 122 H UNK 0 4.483 -0.989 2.701 0.00 0.00 H+0 HETATM 123 H UNK 0 5.012 -0.887 0.985 0.00 0.00 H+0 HETATM 124 H UNK 0 4.652 -3.419 2.595 0.00 0.00 H+0 HETATM 125 H UNK 0 5.553 -3.320 1.007 0.00 0.00 H+0 HETATM 126 H UNK 0 3.627 -1.977 0.090 0.00 0.00 H+0 HETATM 127 H UNK 0 2.730 -2.360 1.583 0.00 0.00 H+0 HETATM 128 H UNK 0 3.752 -4.845 0.499 0.00 0.00 H+0 HETATM 129 H UNK 0 2.038 -4.278 0.460 0.00 0.00 H+0 HETATM 130 H UNK 0 4.004 -3.397 -1.774 0.00 0.00 H+0 HETATM 131 H UNK 0 2.544 -5.030 -2.958 0.00 0.00 H+0 HETATM 132 H UNK 0 0.174 -1.536 -2.369 0.00 0.00 H+0 HETATM 133 H UNK 0 1.776 -1.800 -1.640 0.00 0.00 H+0 HETATM 134 H UNK 0 0.688 -1.603 0.616 0.00 0.00 H+0 HETATM 135 H UNK 0 2.303 -0.104 -0.528 0.00 0.00 H+0 HETATM 136 H UNK 0 2.458 1.010 1.490 0.00 0.00 H+0 HETATM 137 H UNK 0 0.695 1.400 1.473 0.00 0.00 H+0 HETATM 138 H UNK 0 1.204 -0.282 1.873 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.038 -4.562 -0.953 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.568 -6.332 -1.124 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.796 -5.584 0.498 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.102 -5.298 1.514 0.00 0.00 H+0 HETATM 143 H UNK 0 0.544 -6.397 0.216 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.052 -6.694 0.911 0.00 0.00 H+0 HETATM 145 H UNK 0 0.055 -6.368 -1.861 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.915 -5.014 -2.652 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 67 68 CONECT 3 2 4 5 69 CONECT 4 3 70 CONECT 5 3 6 71 72 CONECT 6 5 7 11 73 CONECT 7 6 8 CONECT 8 7 9 22 56 CONECT 9 8 10 74 75 CONECT 10 9 11 76 77 CONECT 11 10 12 6 78 CONECT 12 11 13 21 79 CONECT 13 12 14 80 81 CONECT 14 13 15 82 83 CONECT 15 14 16 19 84 CONECT 16 15 17 18 CONECT 17 16 85 86 87 CONECT 18 16 88 89 90 CONECT 19 15 20 21 91 CONECT 20 19 92 93 94 CONECT 21 19 12 CONECT 22 8 23 95 96 CONECT 23 22 24 57 97 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 98 CONECT 28 27 29 99 CONECT 29 28 30 31 32 CONECT 30 29 100 101 102 CONECT 31 29 103 CONECT 32 29 33 34 104 CONECT 33 32 105 CONECT 34 32 35 36 106 CONECT 35 34 107 108 109 CONECT 36 34 37 38 110 CONECT 37 36 111 CONECT 38 36 39 40 112 CONECT 39 38 113 CONECT 40 38 41 42 114 CONECT 41 40 115 CONECT 42 40 43 44 45 CONECT 43 42 116 117 118 CONECT 44 42 119 CONECT 45 42 46 120 121 CONECT 46 45 47 122 123 CONECT 47 46 48 124 125 CONECT 48 47 49 126 127 CONECT 49 48 50 128 129 CONECT 50 49 51 130 CONECT 51 50 52 131 CONECT 52 51 53 63 CONECT 53 52 54 59 CONECT 54 53 55 132 133 CONECT 55 54 56 57 134 CONECT 56 55 8 CONECT 57 55 58 23 135 CONECT 58 57 136 137 138 CONECT 59 53 60 CONECT 60 59 61 62 63 CONECT 61 60 139 140 141 CONECT 62 60 142 143 144 CONECT 63 60 52 145 146 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 2 CONECT 69 3 CONECT 70 4 CONECT 71 5 CONECT 72 5 CONECT 73 6 CONECT 74 9 CONECT 75 9 CONECT 76 10 CONECT 77 10 CONECT 78 11 CONECT 79 12 CONECT 80 13 CONECT 81 13 CONECT 82 14 CONECT 83 14 CONECT 84 15 CONECT 85 17 CONECT 86 17 CONECT 87 17 CONECT 88 18 CONECT 89 18 CONECT 90 18 CONECT 91 19 CONECT 92 20 CONECT 93 20 CONECT 94 20 CONECT 95 22 CONECT 96 22 CONECT 97 23 CONECT 98 27 CONECT 99 28 CONECT 100 30 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 34 CONECT 107 35 CONECT 108 35 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 41 CONECT 116 43 CONECT 117 43 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 47 CONECT 126 48 CONECT 127 48 CONECT 128 49 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 54 CONECT 133 54 CONECT 134 55 CONECT 135 57 CONECT 136 58 CONECT 137 58 CONECT 138 58 CONECT 139 61 CONECT 140 61 CONECT 141 61 CONECT 142 62 CONECT 143 62 CONECT 144 62 CONECT 145 63 CONECT 146 63 MASTER 0 0 0 0 0 0 0 0 146 0 300 0 END SMILES for NP0006021 (SPA-6952A)[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]3([H])C([H])([H])C4=C(\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(O4)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[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 for NP0006021 (SPA-6952A)InChI=1S/C49H83NO13/c1-11-33(51)25-39-34(36-19-18-35(50(9)10)31(4)59-36)20-24-49(63-39)28-40-29(2)37(62-49)26-38-32(27-46(5,6)61-38)17-15-13-12-14-16-22-47(7,57)45(56)43(54)42(53)30(3)44(55)48(8,58)23-21-41(52)60-40/h15,17,21,23,29-31,33-37,39-40,42-45,51,53-58H,11-14,16,18-20,22,24-28H2,1-10H3/b17-15-,23-21-/t29-,30+,31-,33+,34+,35-,36+,37-,39+,40-,42+,43-,44+,45-,47+,48+,49+/m0/s1 3D Structure for NP0006021 (SPA-6952A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H83NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 894.1970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 893.58644 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'S,2R,5R,6R,8'Z,15'R,16'S,17'S,18'R,19'R,20'R,21'R,22'Z,26'S,30'S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-15',16',17',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-3'(7'),8',22'-trien-24'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'S,2R,5R,6R,8'Z,15'R,16'S,17'S,18'R,19'R,20'R,21'R,22'Z,26'S,30'S)-5-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-15',16',17',18',20',21'-hexahydroxy-6-[(2R)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-3'(7'),8',22'-trien-24'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(O)CC1OC2(CCC1C1CCC(C(C)O1)N(C)C)CC1OC(=O)\C=C/C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\C=C/C3=C(CC(O2)C1C)OC(C)(C)C3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H83NO13/c1-11-33(51)25-39-34(36-19-18-35(50(9)10)31(4)59-36)20-24-49(63-39)28-40-29(2)37(62-49)26-38-32(27-46(5,6)61-38)17-15-13-12-14-16-22-47(7,57)45(56)43(54)42(53)30(3)44(55)48(8,58)23-21-41(52)60-40/h15,17,21,23,29-31,33-37,39-40,42-45,51,53-58H,11-14,16,18-20,22,24-28H2,1-10H3/b17-15-,23-21- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KBPPQJSJPVPHEB-IUFKAHDJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588273 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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