Showing NP-Card for Tolaasin F (NP0012234)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:40:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012234 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolaasin F | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolaasin F is found in Pseudomonas tolaasii. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on Tolaasin F (PMID: 24222604) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012234 (Tolaasin F)
Mrv1652307012121593D
303304 0 0 0 0 999 V2000
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M END
3D MOL for NP0012234 (Tolaasin F)
RDKit 3D
303304 0 0 0 0 0 0 0 0999 V2000
1.1629 -2.2061 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -1.3691 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8079 -7.2147 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5339 4.6025 4.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 5.9384 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0284 5.9118 7.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 6.7928 5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 8.2347 6.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0986 3.7749 7.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 3.2456 9.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2415 0.7632 8.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0750 2.1786 9.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0650 0.8279 10.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1685 0.8889 5.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 2.1833 6.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 3.5959 6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 4.1136 4.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 2.5433 4.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 3.2720 7.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 4.7500 6.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 3.9862 5.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 5.4616 5.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3683 -0.0262 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8116 0.7777 3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 -0.4989 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0569 1.1211 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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140301 1 0
140302 1 0
140303 1 0
M END
3D SDF for NP0012234 (Tolaasin F)
Mrv1652307012121593D
303304 0 0 0 0 999 V2000
1.1629 -2.2061 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -1.3691 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 -1.4669 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -2.4139 -1.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -2.7800 -2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -2.1923 -2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 -3.8318 -3.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3417 -4.6785 -3.3426 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 -4.8275 -4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 -4.1999 -5.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 -5.7428 -4.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2814 -7.0758 -3.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3677 -8.1037 -3.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3691 -7.6890 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 -8.6381 -4.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 -5.7497 -5.4721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -5.1344 -5.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -4.5566 -4.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 -5.1385 -6.8179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1667 -6.4775 -7.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0004 -6.5111 -8.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3041 4.3610 -3.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 6.2125 -2.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2446 7.6590 -2.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5793 8.2005 -3.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0158 3.3511 -1.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0119 3.8906 0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8087 3.1383 1.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 2.0055 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 1.5424 1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 1.3672 2.9379 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.9974 1.4983 4.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9899 0.0338 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0380 -2.0301 4.3296 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7814 -1.9801 5.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6572 -0.7548 6.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 -3.4094 3.9254 N 0 0 0 0 0 0 0 0 0 0 0 0
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140302 1 0 0 0 0
140303 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012234
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C94H163N21O25/c1-21-24-25-29-56(119)44-71(121)98-58(23-3)93(138)115-38-28-31-69(115)87(132)108-67(45-117)85(130)105-65(42-49(8)9)83(128)111-73(52(14)15)90(135)109-68(46-118)86(131)106-66(43-50(10)11)84(129)112-75(54(18)19)91(136)113-74(53(16)17)89(134)102-59(32-33-70(97)120)78(123)104-64(41-48(6)7)82(127)110-72(51(12)13)88(133)99-57(22-2)77(122)114-76-55(20)140-94(139)62(30-26-27-36-95)103-79(124)60(34-37-96)100-80(125)61(35-39-116)101-81(126)63(40-47(4)5)107-92(76)137/h22-23,47-56,59-69,72-76,116-119H,21,24-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,133)(H,100,125)(H,101,126)(H,102,134)(H,103,124)(H,104,123)(H,105,130)(H,106,131)(H,107,137)(H,108,132)(H,109,135)(H,110,127)(H,111,128)(H,112,129)(H,113,136)(H,114,122)/b57-22-,58-23-/t55-,56-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69+,72-,73-,74-,75-,76-/m1/s1
> <INCHI_KEY>
GNSYIOGOBDUEMK-HGHFYUPGSA-N
> <FORMULA>
C94H163N21O25
> <MOLECULAR_WEIGHT>
1987.46
> <EXACT_MASS>
1986.212899833
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
303
> <JCHEM_AVERAGE_POLARIZABILITY>
213.57235272879666
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-{3-hydroxy-2-[(2R)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2S)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido}-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-4.756978597399381
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.949880244699584
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391460129702322
> <JCHEM_PKA_STRONGEST_BASIC>
10.589467557061647
> <JCHEM_POLAR_SURFACE_AREA>
717.3599999999999
> <JCHEM_REFRACTIVITY>
513.6533999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
57
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-{3-hydroxy-2-[(2R)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2S)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido}-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012234 (Tolaasin F)
RDKit 3D
303304 0 0 0 0 0 0 0 0999 V2000
1.1629 -2.2061 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4949 -3.8318 -3.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3702 -4.4910 4.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -4.2441 5.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -5.9157 4.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5222 -6.6042 4.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -7.5043 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 -6.9713 2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 -6.2386 3.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.6475 5.0035 1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.7810 -4.5616 -3.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7302 1.1937 1.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3537 2.6373 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 2.8507 0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 3.6932 1.7785 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 3.9186 1.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7395 5.1438 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2094 6.4397 1.2815 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7144 7.4949 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 6.5542 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3440 3.9300 2.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6919 4.8301 5.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3192 5.3443 4.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1154 1.6001 9.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0498 1.0174 10.7152 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 1.9709 6.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1097 1.5479 6.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 1.3139 6.2227 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 1.8041 5.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8212 2.6701 6.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 3.2331 5.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 3.9783 6.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2792 2.2861 4.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 3.0268 3.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 1.9627 3.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 0.8750 2.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4360 0.6087 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 -1.7636 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4246 -3.2172 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -0.5983 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -2.9462 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -3.2312 -4.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 -5.2507 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012234 (Tolaasin F)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 1.163 -2.206 0.392 0.00 0.00 C+0 HETATM 2 C UNK 0 2.358 -1.369 0.453 0.00 0.00 C+0 HETATM 3 C UNK 0 3.371 -1.467 -0.362 0.00 0.00 C+0 HETATM 4 N UNK 0 3.392 -2.414 -1.414 0.00 0.00 N+0 HETATM 5 C UNK 0 2.414 -2.780 -2.314 0.00 0.00 C+0 HETATM 6 O UNK 0 1.272 -2.192 -2.293 0.00 0.00 O+0 HETATM 7 C UNK 0 2.495 -3.832 -3.360 0.00 0.00 C+0 HETATM 8 N UNK 0 1.342 -4.678 -3.343 0.00 0.00 N+0 HETATM 9 C UNK 0 0.425 -4.827 -4.404 0.00 0.00 C+0 HETATM 10 O UNK 0 0.597 -4.200 -5.465 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.766 -5.743 -4.255 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.281 -7.076 -3.815 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.368 -8.104 -3.607 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.369 -7.689 -2.581 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.950 -8.638 -4.885 0.00 0.00 C+0 HETATM 16 N UNK 0 -1.553 -5.750 -5.472 0.00 0.00 N+0 HETATM 17 C UNK 0 -2.813 -5.134 -5.564 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.281 -4.557 -4.562 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.613 -5.138 -6.818 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.167 -6.478 -7.129 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.000 -6.511 -8.410 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.515 -7.867 -8.662 0.00 0.00 C+0 HETATM 23 N UNK 0 -6.337 -8.161 -9.761 0.00 0.00 N+0 HETATM 24 O UNK 0 -5.205 -8.788 -7.864 0.00 0.00 O+0 HETATM 25 N UNK 0 -4.733 -4.190 -6.653 0.00 0.00 N+0 HETATM 26 C UNK 0 -4.436 -2.875 -7.013 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.257 -2.680 -7.465 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.264 -1.649 -6.949 0.00 0.00 C+0 HETATM 29 N UNK 0 -4.415 -0.579 -6.432 0.00 0.00 N+0 HETATM 30 C UNK 0 -4.195 0.687 -6.956 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.799 1.067 -8.007 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.265 1.616 -6.325 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.504 3.017 -6.338 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.563 3.783 -5.106 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.476 3.179 -4.038 0.00 0.00 O+0 HETATM 36 C UNK 0 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-6.542 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.144 -1.829 -4.082 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.336 -1.619 -4.330 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.114 -3.206 -4.475 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.165 0.252 -5.726 0.00 0.00 H+0 HETATM 251 H UNK 0 -8.407 -0.999 -5.678 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.822 -0.525 -7.273 0.00 0.00 H+0 HETATM 253 H UNK 0 3.853 -5.087 -2.360 0.00 0.00 H+0 HETATM 254 H UNK 0 5.844 -3.886 -2.965 0.00 0.00 H+0 HETATM 255 H UNK 0 5.405 -4.093 -4.670 0.00 0.00 H+0 HETATM 256 H UNK 0 4.770 -2.680 -3.767 0.00 0.00 H+0 HETATM 257 H UNK 0 3.804 -5.388 -5.393 0.00 0.00 H+0 HETATM 258 H UNK 0 2.934 -6.383 -4.097 0.00 0.00 H+0 HETATM 259 H UNK 0 4.711 -6.300 -4.123 0.00 0.00 H+0 HETATM 260 H UNK 0 3.796 0.447 1.635 0.00 0.00 H+0 HETATM 261 H UNK 0 6.571 0.997 0.688 0.00 0.00 H+0 HETATM 262 H UNK 0 5.533 4.359 2.381 0.00 0.00 H+0 HETATM 263 H UNK 0 7.871 3.080 0.899 0.00 0.00 H+0 HETATM 264 H UNK 0 8.868 5.231 0.764 0.00 0.00 H+0 HETATM 265 H UNK 0 7.447 4.949 -0.273 0.00 0.00 H+0 HETATM 266 H UNK 0 7.606 6.753 2.236 0.00 0.00 H+0 HETATM 267 H UNK 0 8.791 7.403 0.145 0.00 0.00 H+0 HETATM 268 H UNK 0 7.409 8.469 0.703 0.00 0.00 H+0 HETATM 269 H UNK 0 7.149 7.407 -0.701 0.00 0.00 H+0 HETATM 270 H UNK 0 5.166 6.638 2.100 0.00 0.00 H+0 HETATM 271 H UNK 0 5.408 7.498 0.589 0.00 0.00 H+0 HETATM 272 H UNK 0 5.266 5.746 0.528 0.00 0.00 H+0 HETATM 273 H UNK 0 8.472 2.960 4.632 0.00 0.00 H+0 HETATM 274 H UNK 0 8.332 5.782 5.205 0.00 0.00 H+0 HETATM 275 H UNK 0 5.534 4.603 4.976 0.00 0.00 H+0 HETATM 276 H UNK 0 6.298 5.938 4.059 0.00 0.00 H+0 HETATM 277 H UNK 0 6.028 5.912 7.105 0.00 0.00 H+0 HETATM 278 H UNK 0 4.966 6.793 5.899 0.00 0.00 H+0 HETATM 279 H UNK 0 6.436 8.235 6.467 0.00 0.00 H+0 HETATM 280 H UNK 0 7.460 4.359 8.533 0.00 0.00 H+0 HETATM 281 H UNK 0 5.099 3.775 7.713 0.00 0.00 H+0 HETATM 282 H UNK 0 5.873 3.246 9.899 0.00 0.00 H+0 HETATM 283 H UNK 0 5.021 1.856 9.158 0.00 0.00 H+0 HETATM 284 H UNK 0 7.242 0.763 8.667 0.00 0.00 H+0 HETATM 285 H UNK 0 8.075 2.179 9.353 0.00 0.00 H+0 HETATM 286 H UNK 0 6.065 0.828 10.991 0.00 0.00 H+0 HETATM 287 H UNK 0 7.589 0.143 10.809 0.00 0.00 H+0 HETATM 288 H UNK 0 4.789 0.261 6.459 0.00 0.00 H+0 HETATM 289 H UNK 0 3.168 0.889 5.055 0.00 0.00 H+0 HETATM 290 H UNK 0 2.384 2.183 6.971 0.00 0.00 H+0 HETATM 291 H UNK 0 3.403 3.596 6.388 0.00 0.00 H+0 HETATM 292 H UNK 0 2.078 4.114 4.670 0.00 0.00 H+0 HETATM 293 H UNK 0 1.117 2.543 4.676 0.00 0.00 H+0 HETATM 294 H UNK 0 0.556 3.272 7.137 0.00 0.00 H+0 HETATM 295 H UNK 0 1.475 4.750 6.754 0.00 0.00 H+0 HETATM 296 H UNK 0 -0.947 3.986 5.002 0.00 0.00 H+0 HETATM 297 H UNK 0 0.025 5.462 5.030 0.00 0.00 H+0 HETATM 298 H UNK 0 -1.960 4.693 7.017 0.00 0.00 H+0 HETATM 299 H UNK 0 -1.353 6.253 6.494 0.00 0.00 H+0 HETATM 300 H UNK 0 5.368 -0.026 3.123 0.00 0.00 H+0 HETATM 301 H UNK 0 7.812 0.778 3.974 0.00 0.00 H+0 HETATM 302 H UNK 0 7.612 -0.499 2.746 0.00 0.00 H+0 HETATM 303 H UNK 0 8.057 1.121 2.198 0.00 0.00 H+0 CONECT 1 2 141 142 143 CONECT 2 1 3 144 CONECT 3 2 4 101 CONECT 4 3 5 145 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 98 146 CONECT 8 7 9 147 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 148 CONECT 12 11 13 149 150 CONECT 13 12 14 15 151 CONECT 14 13 152 153 154 CONECT 15 13 155 156 157 CONECT 16 11 17 158 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 25 159 CONECT 20 19 21 160 161 CONECT 21 20 22 162 163 CONECT 22 21 23 24 CONECT 23 22 164 165 CONECT 24 22 CONECT 25 19 26 166 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 95 167 CONECT 29 28 30 168 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 92 169 CONECT 33 32 34 170 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 171 CONECT 37 36 38 172 173 CONECT 38 37 39 40 174 CONECT 39 38 175 176 177 CONECT 40 38 178 179 180 CONECT 41 36 42 181 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 47 182 CONECT 45 44 46 183 184 CONECT 46 45 185 CONECT 47 44 48 186 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 89 187 CONECT 51 50 52 188 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 189 CONECT 55 54 56 190 191 CONECT 56 55 57 58 192 CONECT 57 56 193 194 195 CONECT 58 56 196 197 198 CONECT 59 54 60 199 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 65 200 CONECT 63 62 64 201 202 CONECT 64 63 203 CONECT 65 62 66 204 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 205 CONECT 69 68 70 206 207 CONECT 70 69 71 208 209 CONECT 71 70 72 210 211 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 212 CONECT 77 76 213 214 215 CONECT 78 75 79 216 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 217 218 CONECT 82 81 83 84 219 CONECT 83 82 220 CONECT 84 82 85 221 222 CONECT 85 84 86 223 224 CONECT 86 85 87 225 226 CONECT 87 86 88 227 228 CONECT 88 87 229 230 231 CONECT 89 50 90 91 232 CONECT 90 89 233 234 235 CONECT 91 89 236 237 238 CONECT 92 32 93 94 239 CONECT 93 92 240 241 242 CONECT 94 92 243 244 245 CONECT 95 28 96 97 246 CONECT 96 95 247 248 249 CONECT 97 95 250 251 252 CONECT 98 7 99 100 253 CONECT 99 98 254 255 256 CONECT 100 98 257 258 259 CONECT 101 3 102 103 CONECT 102 101 CONECT 103 101 104 260 CONECT 104 103 105 139 261 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 262 CONECT 108 107 109 113 263 CONECT 109 108 110 264 265 CONECT 110 109 111 112 266 CONECT 111 110 267 268 269 CONECT 112 110 270 271 272 CONECT 113 108 114 115 CONECT 114 113 CONECT 115 113 116 273 CONECT 116 115 117 120 274 CONECT 117 116 118 275 276 CONECT 118 117 119 277 278 CONECT 119 118 279 CONECT 120 116 121 122 CONECT 121 120 CONECT 122 120 123 280 CONECT 123 122 124 127 281 CONECT 124 123 125 282 283 CONECT 125 124 126 284 285 CONECT 126 125 286 287 CONECT 127 123 128 129 CONECT 128 127 CONECT 129 127 130 288 CONECT 130 129 131 136 289 CONECT 131 130 132 290 291 CONECT 132 131 133 292 293 CONECT 133 132 134 294 295 CONECT 134 133 135 296 297 CONECT 135 134 298 299 CONECT 136 130 137 138 CONECT 137 136 CONECT 138 136 139 CONECT 139 138 140 104 300 CONECT 140 139 301 302 303 CONECT 141 1 CONECT 142 1 CONECT 143 1 CONECT 144 2 CONECT 145 4 CONECT 146 7 CONECT 147 8 CONECT 148 11 CONECT 149 12 CONECT 150 12 CONECT 151 13 CONECT 152 14 CONECT 153 14 CONECT 154 14 CONECT 155 15 CONECT 156 15 CONECT 157 15 CONECT 158 16 CONECT 159 19 CONECT 160 20 CONECT 161 20 CONECT 162 21 CONECT 163 21 CONECT 164 23 CONECT 165 23 CONECT 166 25 CONECT 167 28 CONECT 168 29 CONECT 169 32 CONECT 170 33 CONECT 171 36 CONECT 172 37 CONECT 173 37 CONECT 174 38 CONECT 175 39 CONECT 176 39 CONECT 177 39 CONECT 178 40 CONECT 179 40 CONECT 180 40 CONECT 181 41 CONECT 182 44 CONECT 183 45 CONECT 184 45 CONECT 185 46 CONECT 186 47 CONECT 187 50 CONECT 188 51 CONECT 189 54 CONECT 190 55 CONECT 191 55 CONECT 192 56 CONECT 193 57 CONECT 194 57 CONECT 195 57 CONECT 196 58 CONECT 197 58 CONECT 198 58 CONECT 199 59 CONECT 200 62 CONECT 201 63 CONECT 202 63 CONECT 203 64 CONECT 204 65 CONECT 205 68 CONECT 206 69 CONECT 207 69 CONECT 208 70 CONECT 209 70 CONECT 210 71 CONECT 211 71 CONECT 212 76 CONECT 213 77 CONECT 214 77 CONECT 215 77 CONECT 216 78 CONECT 217 81 CONECT 218 81 CONECT 219 82 CONECT 220 83 CONECT 221 84 CONECT 222 84 CONECT 223 85 CONECT 224 85 CONECT 225 86 CONECT 226 86 CONECT 227 87 CONECT 228 87 CONECT 229 88 CONECT 230 88 CONECT 231 88 CONECT 232 89 CONECT 233 90 CONECT 234 90 CONECT 235 90 CONECT 236 91 CONECT 237 91 CONECT 238 91 CONECT 239 92 CONECT 240 93 CONECT 241 93 CONECT 242 93 CONECT 243 94 CONECT 244 94 CONECT 245 94 CONECT 246 95 CONECT 247 96 CONECT 248 96 CONECT 249 96 CONECT 250 97 CONECT 251 97 CONECT 252 97 CONECT 253 98 CONECT 254 99 CONECT 255 99 CONECT 256 99 CONECT 257 100 CONECT 258 100 CONECT 259 100 CONECT 260 103 CONECT 261 104 CONECT 262 107 CONECT 263 108 CONECT 264 109 CONECT 265 109 CONECT 266 110 CONECT 267 111 CONECT 268 111 CONECT 269 111 CONECT 270 112 CONECT 271 112 CONECT 272 112 CONECT 273 115 CONECT 274 116 CONECT 275 117 CONECT 276 117 CONECT 277 118 CONECT 278 118 CONECT 279 119 CONECT 280 122 CONECT 281 123 CONECT 282 124 CONECT 283 124 CONECT 284 125 CONECT 285 125 CONECT 286 126 CONECT 287 126 CONECT 288 129 CONECT 289 130 CONECT 290 131 CONECT 291 131 CONECT 292 132 CONECT 293 132 CONECT 294 133 CONECT 295 133 CONECT 296 134 CONECT 297 134 CONECT 298 135 CONECT 299 135 CONECT 300 139 CONECT 301 140 CONECT 302 140 CONECT 303 140 MASTER 0 0 0 0 0 0 0 0 303 0 608 0 END SMILES for NP0012234 (Tolaasin F)[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0012234 (Tolaasin F)InChI=1S/C94H163N21O25/c1-21-24-25-29-56(119)44-71(121)98-58(23-3)93(138)115-38-28-31-69(115)87(132)108-67(45-117)85(130)105-65(42-49(8)9)83(128)111-73(52(14)15)90(135)109-68(46-118)86(131)106-66(43-50(10)11)84(129)112-75(54(18)19)91(136)113-74(53(16)17)89(134)102-59(32-33-70(97)120)78(123)104-64(41-48(6)7)82(127)110-72(51(12)13)88(133)99-57(22-2)77(122)114-76-55(20)140-94(139)62(30-26-27-36-95)103-79(124)60(34-37-96)100-80(125)61(35-39-116)101-81(126)63(40-47(4)5)107-92(76)137/h22-23,47-56,59-69,72-76,116-119H,21,24-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,133)(H,100,125)(H,101,126)(H,102,134)(H,103,124)(H,104,123)(H,105,130)(H,106,131)(H,107,137)(H,108,132)(H,109,135)(H,110,127)(H,111,128)(H,112,129)(H,113,136)(H,114,122)/b57-22-,58-23-/t55-,56-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69+,72-,73-,74-,75-,76-/m1/s1 3D Structure for NP0012234 (Tolaasin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C94H163N21O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1987.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1986.21290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-{3-hydroxy-2-[(2R)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2S)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido}-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-{3-hydroxy-2-[(2R)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2S)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido}-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(O)CC(=O)N\C(=C/C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N\C(=C/C)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCO)NC(=O)[C@H](CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H163N21O25/c1-21-24-25-29-56(119)44-71(121)98-58(23-3)93(138)115-38-28-31-69(115)87(132)108-67(45-117)85(130)105-65(42-49(8)9)83(128)111-73(52(14)15)90(135)109-68(46-118)86(131)106-66(43-50(10)11)84(129)112-75(54(18)19)91(136)113-74(53(16)17)89(134)102-59(32-33-70(97)120)78(123)104-64(41-48(6)7)82(127)110-72(51(12)13)88(133)99-57(22-2)77(122)114-76-55(20)140-94(139)62(30-26-27-36-95)103-79(124)60(34-37-96)100-80(125)61(35-39-116)101-81(126)63(40-47(4)5)107-92(76)137/h22-23,47-56,59-69,72-76,116-119H,21,24-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,133)(H,100,125)(H,101,126)(H,102,134)(H,103,124)(H,104,123)(H,105,130)(H,106,131)(H,107,137)(H,108,132)(H,109,135)(H,110,127)(H,111,128)(H,112,129)(H,113,136)(H,114,122)/b57-22-,58-23-/t55-,56?,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69+,72-,73-,74-,75-,76-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GNSYIOGOBDUEMK-HGHFYUPGSA-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 | NPA020277 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442835 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588775 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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